Sm 9018

C₂₃H₃₁ClN₄O₂SCAS 129273-38-7463.04 g/mol

Open in Covalent MOL file

Amide Lactam Tertiary amine

Properties

Molecular formula: C₂₃H₃₁ClN₄O₂S
Molar mass: 463.04 g/mol
Exact mass: 462.1856 Da
logP: 3.80Crippen estimate
Polar surface area: 56.8 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 6
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

129273-38-7

SMILES

Cl.O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1

InChIKey

HIZFAPMOZFYELI-GNXQHMNLNA-N

InChI

InChI=1/C23H30N4O2S.ClH/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21;/h3-4,9-10,17-18H,1-2,5-8,11-16H2;1H/t17-,18+;

Weigh it out

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

Names and synonyms

4 names

1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, hydrochloride (1:1), (3aR,7aS)-rel-
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, monohydrochloride, cis-
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, monohydrochloride, (3aR,7aS)-rel-
Perospirone hydrochloride

Work with Sm 9018

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 hydrochloride367514-88-363 % similar Lurasidone367514-87-258 % similar 3-(1-Piperazinyl)-1,2-benzisothiazole hydrochloride144010-02-649 % similar 3-Piperazin-1-yl-benzo[D]isothiazole hydrochloride87691-88-149 % similar Ziprasidone hydrochloride122883-93-644 % similar 3-(1-Piperazinyl)-1,2-benzisothiazole87691-87-044 % similar Ziprasidone monohydrochloride monohydrate138982-67-942 % similar Ziprasidone146939-27-740 % similar

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

Elsewhere

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