3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

Systemtic Name: 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one Openeye Name: 1-[4-(2-pyridylmethyl)-1,4-diazepan-1-yl]-3-styrylsulfanyl-propan-1-one CAS Name: 3-(2-phenylethenylthio)-1-[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]-1-propanone IUPAC Name: 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one Traditional Name: 1-[4-(2-pyridylmethyl)-1,4-diazepan-1-yl]-3-(styrylthio)propan-1-one Formula: C22H27N3OS MolecularWeight: 381.53428

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CCSC=CC2=CC=CC=C2)CC3=CC=CC=N3

Isomeric SMILES

C1CN(CCN(C1)C(=O)CCSC=CC2=CC=CC=C2)CC3=CC=CC=N3

InChI

InChI=1S/C22H27N3OS/c26-22(11-18-27-17-10-20-7-2-1-3-8-20)25-14-6-13-24(15-16-25)19-21-9-4-5-12-23-21/h1-5,7-10,12,17H,6,11,13-16,18-19H2