2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

Systemtic Name: 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone Openeye Name: 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-pyridylmethyl)-1,4-diazepan-1-yl]ethanone CAS Name: 2-[(3,4-dimethoxyphenyl)thio]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone IUPAC Name: 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone Traditional Name: 2-[(3,4-dimethoxyphenyl)thio]-1-[4-(4-pyridylmethyl)-1,4-diazepan-1-yl]ethanone Formula: C21H27N3O3S MolecularWeight: 401.52238

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)SCC(=O)N2CCCN(CC2)CC3=CC=NC=C3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)SCC(=O)N2CCCN(CC2)CC3=CC=NC=C3)OC

InChI

InChI=1S/C21H27N3O3S/c1-26-19-5-4-18(14-20(19)27-2)28-16-21(25)24-11-3-10-23(12-13-24)15-17-6-8-22-9-7-17/h4-9,14H,3,10-13,15-16H2,1-2H3