(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbothioamide

Systemtic Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbothioamide Openeye Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbothioamide CAS Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-1-piperidinecarbothioamide IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbothioamide Traditional Name: (3S)-3-(1,3-benzothiazol-2-yl)-N-piperonyl-piperidine-1-carbothioamide Formula: C21H21N3O2S2 MolecularWeight: 411.54034

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=S)NCC2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5S4

Isomeric SMILES

C1C[C@@H](CN(C1)C(=S)NCC2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C21H21N3O2S2/c27-21(22-11-14-7-8-17-18(10-14)26-13-25-17)24-9-3-4-15(12-24)20-23-16-5-1-2-6-19(16)28-20/h1-2,5-8,10,15H,3-4,9,11-13H2,(H,22,27)/t15-/m0/s1