chempirical

Lurasidone

C28H36N4O2SCAS 367514-87-2492.68 g/mol

Open in Covalent MOL file
OONNNNS
AmideLactamTertiary amine

Properties

Molecular formula
C28H36N4O2S
Molar mass
492.68 g/mol
Exact mass
492.2559 Da
logP
4.26Crippen estimate
Polar surface area
56.8 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5
Stereocentres
R, S, R, S, R, Rin SMILES atom order

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

Similar compounds

Lurasidone hydrochloride367514-88-395 % similar 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

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook