4-(azepan-1-ylcarbonyl)-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbothioamide

Systemtic Name: 4-(azepan-1-ylcarbonyl)-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbothioamide Openeye Name: 4-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbothioamide CAS Name: 4-[1-azepanyl(oxo)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-piperidinecarbothioamide IUPAC Name: 4-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbothioamide Traditional Name: 4-(azepane-1-carbonyl)-N-piperonyl-piperidine-1-carbothioamide Formula: C21H29N3O3S MolecularWeight: 403.53826

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCCN(CC1)C(=O)C2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H29N3O3S/c25-20(23-9-3-1-2-4-10-23)17-7-11-24(12-8-17)21(28)22-14-16-5-6-18-19(13-16)27-15-26-18/h5-6,13,17H,1-4,7-12,14-15H2,(H,22,28)