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

Systemtic Name: 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one Openeye Name: 1-[4-(4-pyridylmethyl)-1,4-diazepan-1-yl]-3-styrylsulfanyl-propan-1-one CAS Name: 3-(2-phenylethenylthio)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1-propanone IUPAC Name: 3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one Traditional Name: 1-[4-(4-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=NC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=O)CCSC=CC2=CC=CC=C2)CC3=CC=NC=C3

InChI

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