methyl 3-[(5-nitro-2-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-[(5-nitro-2-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-nitro-2-(1-piperidyl)benzoyl]carbamothioylamino]benzoate CAS Name: 4-(4-benzoyl-1-piperazinyl)-3-[[[[[5-nitro-2-(1-piperidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzoylpiperazin-1-yl)-3-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-benzoylpiperazino)-3-[(5-nitro-2-piperidino-benzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C32H34N6O6S MolecularWeight: 630.71396

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCCC5

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCCC5

InChI

InChI=1S/C32H34N6O6S/c1-44-31(41)23-10-12-28(36-16-18-37(19-17-36)30(40)22-8-4-2-5-9-22)26(20-23)33-32(45)34-29(39)25-21-24(38(42)43)11-13-27(25)35-14-6-3-7-15-35/h2,4-5,8-13,20-21H,3,6-7,14-19H2,1H3,(H2,33,34,39,45)