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Lurasidone chemical structure, C28H36N4O2S, CAS 367514-87-2
2D chemical structure

Key facts

What buyers check first

CAS number
367514-87-2
Formula
C28H36N4O2S
Molar mass
492.69 g/mol
Flash point
9.7 ยฐC
HS code
293499
Category
Central nervous system drugs

What is Lurasidone?

Plain description, key identifiers and synonyms

Lurasidone is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has a role as an adrenergic antagonist, a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a dicarboximide, a bridged compound, a N-arylpiperazine and a 1,2-benzisothiazole. It is functionally related to a maleimide. It is a conjugate base of a lurasidone(1+).

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CAS number
367514-87-2 CAS number cross-checked
EC number
696-042-8
Molecular formula
C28H36N4O2S
UNII
22IC88528T
MDL number
MFCD14635357
InChIKey
PQXKDMSYBGKCJA-CVTJIBDQSA-N
InChI
InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1
Canonical SMILES
O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
Isomeric SMILES
C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O

Synonyms

  • lurasidona
  • lurasidonum
  • SM-13496 FREE BASE
  • (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
  • N-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinylmethyl)-1-cyclohexylmethyl)-2,3-bicyclo(2.2.1)heptanedicarboximide
  • (3aR,4S,7R,7aS)-2-(((1R,2R)-2-((4-(1,2-benzothiazol-3-yl)piperazin-1-yl)methyl)cyclohexyl)methyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
  • (3aR,4S,7R,7aS)-2-((1R,2R)-2-(4-(1,2-Benzothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl)hexahydro-4,7-methano-2H-isoindole-1,3-dione
  • (1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
  • (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
  • Lurasindone
  • (3aR,4S,7R,7aS)-2-{(1R,2R)-2-(4-(1,2-Benzisothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl}hexahydro-4,7-methano-2H-isoindole-1,3-dione
  • (3aR,4S,7R,7aS)-2-{(1R,2R)-2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-ylmethyl]cyclohexylmethyl}hexahydro-4,7-methano-2H-isoindole-1,3-dione
  • PS34 - Lurasidone
  • Lurasidone (Standard)
  • PDSP2_001043
  • (1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0,2,6]decane-3,5-dione
  • (1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0?,?]decane-3,5-dione
  • 4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-[[(1R,2R)-2-[[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-, (3aR,4S,7R,7aS)-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Flash point
9.7 ยฐCexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
492.69 g/molcalc.
Exact mass
492.2559 Dacalc.
LogP (octanol/water)
4.26calc.
Topological polar surface area
56.75 ร…ยฒcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
35calc.
Rings
7calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.68calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1

O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1

7 rings, 35 atoms.

19 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H302 + H332Harmful if swallowed. Harmful if inhaled.
  • H302Harmful if swallowed.
  • H317May cause an allergic skin reaction.
  • H332Harmful if inhaled.
  • H336May cause drowsiness or dizziness.
  • H351Suspected of causing cancer.
  • H361Suspected of damaging fertility or the unborn child.
  • H413May cause long lasting harmful effects to aquatic life.
Precautionary statements (21)
  • P203Obtain, read and follow all safety instructions before use.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P273Avoid release to the environment.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P317Get medical help.
  • P318If exposed or concerned, get medical advice.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Lurasidone suppliers

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Lurasidone price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Therapeutic category: Antipsychotic.

Industries and functions

Roles

  • adrenergic agent
  • adrenergic antagonist
  • antagonist
  • antipsychotic agent
  • central nervous system depressant
  • central nervous system drug
  • dopaminergic agent
  • dopaminergic antagonist
  • neurotransmitter agent
  • pharmaceutical
  • psychotropic drug
  • second generation antipsychotic
  • serotonergic antagonist
  • serotonergic drug
  • tranquilizing drug

Pharmacology

Lurasidone is an Atypical Antipsychotic.

How it is made

Preparation: I. Saji et al., European Patent Office patent 464846, eidem, United States of America patent 5532372 (1992, 1996 both to Sumitomo).

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • Active ingredient in FDA approved drug labels

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Lurasidone is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Lurasidone is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Lurasidone, based on the data on this page

What is Lurasidone?

Lurasidone is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group.

What is the CAS number of Lurasidone?

The CAS registry number of Lurasidone is 367514-87-2.

What is the molecular formula and weight of Lurasidone?

The molecular formula of Lurasidone is C28H36N4O2S and its molar mass is 492.69 g/mol.

What is Lurasidone used for?

Therapeutic category: Antipsychotic.

Is Lurasidone hazardous?

Lurasidone carries the GHS signal word "Warning". Main hazards: harmful if swallowed. harmful if inhaled, harmful if swallowed, may cause an allergic skin reaction. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Lurasidone?

Lurasidone is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclicโ€ฆ). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Lurasidone?

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Where can I buy Lurasidone in India?

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What is the price of Lurasidone?

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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