Lurasidone

C₂₈H₃₆N₄O₂SCAS 367514-87-2492.68 g/mol

Open in Covalent MOL file

Amide Lactam Tertiary amine

Properties

Molecular formula: C₂₈H₃₆N₄O₂S
Molar mass: 492.68 g/mol
Exact mass: 492.2559 Da
Flash point: 9.7 °C (closed cup)
logP: 4.26Crippen estimate
Polar surface area: 56.8 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 5
Stereocentres: R, S, R, S, R, Rin SMILES atom order

Hazards

Warning

H302+H332 Harmful if swallowed or if inhaled33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H317 May cause an allergic skin reaction66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H336 May cause drowsiness or dizziness33.3% of notifiers
H351 Suspected of causing cancer66.7% of notifiers
H361 Suspected of damaging fertility or the unborn child33.3% of notifiers
H413 May cause long lasting harmful effects to aquatic life33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P333+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

367514-87-2

SMILES

O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

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)-
(3aR,4S,7R,7aS)-2-[[(1R,2R)-2-[[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-4,7-methano-1H-isoindole-1,3(2H)-dione
2-[[(1R,2R)-2-[[4-(1,2-Benzoisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-(3aS,4R,7S,7aR)-4,7-methano-1H-isoindole-1,3(2H)-dione

Work with Lurasidone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Lurasidone hydrochloride367514-88-3Salt

Similar compounds

SM 9018129273-38-758 % similar Tandospirone87760-53-043 % similar 3-(1-Piperazinyl)-1,2-benzisothiazole87691-87-041 % similar 3-(1-Piperazinyl)-1,2-benzisothiazole hydrochloride144010-02-639 % similar 3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride87691-88-139 % similar Ziprasidone146939-27-736 % similar Ziprasidone hydrochloride122883-93-635 % similar Ziprasidone monohydrochloride monohydrate138982-67-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook