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

Systemtic Name: N-[(2S)-1-[2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethylamino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]benzamide Openeye Name: N-[(1S)-3-methylsulfanyl-1-[2-[4-(m-tolyl)piperazin-1-ium-1-yl]ethylcarbamoyl]propyl]benzamide CAS Name: N-[(2S)-1-[2-[4-(3-methylphenyl)-1-piperazin-1-iumyl]ethylamino]-4-(methylthio)-1-oxobutan-2-yl]benzamide IUPAC Name: N-[(2S)-1-[2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide Traditional Name: N-[(1S)-3-(methylthio)-1-[2-[4-(m-tolyl)piperazin-1-ium-1-yl]ethylcarbamoyl]propyl]benzamide Formula: C25H35N4O2S+ MolecularWeight: 455.636

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=CC(=CC=C1)N2CC[NH+](CC2)CCNC(=O)[C@H](CCSC)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C25H34N4O2S/c1-20-7-6-10-22(19-20)29-16-14-28(15-17-29)13-12-26-25(31)23(11-18-32-2)27-24(30)21-8-4-3-5-9-21/h3-10,19,23H,11-18H2,1-2H3,(H,26,31)(H,27,30)/p+1/t23-/m0/s1