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

Systemtic Name: ethyl 3-[(5-nitro-2-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C33H38N6O5S MolecularWeight: 630.75702

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=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

CCOC(=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/C33H38N6O5S/c1-2-44-32(41)25-11-13-30(38-19-17-36(18-20-38)23-24-9-5-3-6-10-24)28(21-25)34-33(45)35-31(40)27-22-26(39(42)43)12-14-29(27)37-15-7-4-8-16-37/h3,5-6,9-14,21-22H,2,4,7-8,15-20,23H2,1H3,(H2,34,35,40,45)