3-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

Systemtic Name: 3-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one Openeye Name: 3-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridylmethyl)-1,4-diazepan-1-yl]butan-1-one CAS Name: 3-[(4-chlorophenyl)thio]-1-[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]-1-butanone IUPAC Name: 3-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one Traditional Name: 3-[(4-chlorophenyl)thio]-1-[4-(2-pyridylmethyl)-1,4-diazepan-1-yl]butan-1-one Formula: C21H26ClN3OS MolecularWeight: 403.96864

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)N1CCCN(CC1)CC2=CC=CC=N2)SC3=CC=C(C=C3)Cl

Isomeric SMILES

CC(CC(=O)N1CCCN(CC1)CC2=CC=CC=N2)SC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H26ClN3OS/c1-17(27-20-8-6-18(22)7-9-20)15-21(26)25-12-4-11-24(13-14-25)16-19-5-2-3-10-23-19/h2-3,5-10,17H,4,11-16H2,1H3