N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-[2-(cyanomethylthio)phenyl]-2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-ium-1-yl]acetamide Traditional Name: 2-[4-(coumaran-5-ylmethyl)piperazin-1-ium-1-yl]-N-[2-(cyanomethylthio)phenyl]acetamide Formula: C23H27N4O2S+ MolecularWeight: 423.55108

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)CN3CC[NH+](CC3)CC(=O)NC4=CC=CC=C4SCC#N

Isomeric SMILES

C1COC2=C1C=C(C=C2)CN3CC[NH+](CC3)CC(=O)NC4=CC=CC=C4SCC#N

InChI

InChI=1S/C23H26N4O2S/c24-8-14-30-22-4-2-1-3-20(22)25-23(28)17-27-11-9-26(10-12-27)16-18-5-6-21-19(15-18)7-13-29-21/h1-6,15H,7,9-14,16-17H2,(H,25,28)/p+1