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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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