N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-[2-(cyanomethylthio)phenyl]-2-[4-(3-methoxyphenyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-[2-(cyanomethylthio)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide Formula: C21H25N4O2S+ MolecularWeight: 397.5138

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)N2CC[NH+](CC2)CC(=O)NC3=CC=CC=C3SCC#N

Isomeric SMILES

COC1=CC=CC(=C1)N2CC[NH+](CC2)CC(=O)NC3=CC=CC=C3SCC#N

InChI

InChI=1S/C21H24N4O2S/c1-27-18-6-4-5-17(15-18)25-12-10-24(11-13-25)16-21(26)23-19-7-2-3-8-20(19)28-14-9-22/h2-8,15H,10-14,16H2,1H3,(H,23,26)/p+1