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

Systemtic Name: methyl 3-[(5-nitro-2-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[[5-nitro-2-(1-piperidyl)benzoyl]carbamothioylamino]benzoate CAS Name: 3-[[[[[5-nitro-2-(1-piperidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-[(5-nitro-2-piperidino-benzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C32H36N6O5S MolecularWeight: 616.73044

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=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)CC3=CC=CC=C3)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCCC5

InChI

InChI=1S/C32H36N6O5S/c1-43-31(40)24-10-12-29(37-18-16-35(17-19-37)22-23-8-4-2-5-9-23)27(20-24)33-32(44)34-30(39)26-21-25(38(41)42)11-13-28(26)36-14-6-3-7-15-36/h2,4-5,8-13,20-21H,3,6-7,14-19,22H2,1H3,(H2,33,34,39,44)