N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]-3-methyl-benzamide

Systemtic Name: N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]-3-methyl-benzamide Openeye Name: N-[(1S)-1-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-carbonyl]-3-methylsulfanyl-propyl]-3-methyl-benzamide CAS Name: N-[(2S)-1-[4-[(4-cyanophenyl)methyl]-1-piperazin-4-iumyl]-4-(methylthio)-1-oxobutan-2-yl]-3-methylbenzamide IUPAC Name: N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide Traditional Name: N-[(1S)-1-[4-(4-cyanobenzyl)piperazin-4-ium-1-carbonyl]-3-(methylthio)propyl]-3-methyl-benzamide Formula: C25H31N4O2S+ MolecularWeight: 451.60424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC(CCSC)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)N[C@@H](CCSC)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C25H30N4O2S/c1-19-4-3-5-22(16-19)24(30)27-23(10-15-32-2)25(31)29-13-11-28(12-14-29)18-21-8-6-20(17-26)7-9-21/h3-9,16,23H,10-15,18H2,1-2H3,(H,27,30)/p+1/t23-/m0/s1