methyl 3-(4-methylpentanoylcarbamothioylamino)-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-(4-methylpentanoylcarbamothioylamino)-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzoylpiperazin-1-yl)-3-(4-methylpentanoylcarbamothioylamino)benzoate CAS Name: 4-(4-benzoyl-1-piperazinyl)-3-[[[(4-methyl-1-oxopentyl)amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzoylpiperazin-1-yl)-3-(4-methylpentanoylcarbamothioylamino)benzoate Traditional Name: 4-(4-benzoylpiperazino)-3-(4-methylpentanoylthiocarbamoylamino)benzoic acid methyl ester Formula: C26H32N4O4S MolecularWeight: 496.62168

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CCN(CC2)C(=O)C3=CC=CC=C3

Isomeric SMILES

CC(C)CCC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CCN(CC2)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C26H32N4O4S/c1-18(2)9-12-23(31)28-26(35)27-21-17-20(25(33)34-3)10-11-22(21)29-13-15-30(16-14-29)24(32)19-7-5-4-6-8-19/h4-8,10-11,17-18H,9,12-16H2,1-3H3,(H2,27,28,31,35)