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

Systemtic Name: 3-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one Openeye Name: 3-(4-chlorophenyl)sulfanyl-1-[4-(3-pyridylmethyl)-1,4-diazepan-1-yl]butan-1-one CAS Name: 3-[(4-chlorophenyl)thio]-1-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-1-butanone IUPAC Name: 3-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one Traditional Name: 3-[(4-chlorophenyl)thio]-1-[4-(3-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=CN=CC=C2)SC3=CC=C(C=C3)Cl

Isomeric SMILES

CC(CC(=O)N1CCCN(CC1)CC2=CN=CC=C2)SC3=CC=C(C=C3)Cl

InChI

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