methyl 4-morpholin-4-yl-3-[(3-nitro-4-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-morpholin-4-yl-3-[(3-nitro-4-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-morpholino-3-[[3-nitro-4-(1-piperidyl)benzoyl]carbamothioylamino]benzoate CAS Name: 4-(4-morpholinyl)-3-[[[[[3-nitro-4-(1-piperidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-morpholin-4-yl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-morpholino-3-[(3-nitro-4-piperidino-benzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C25H29N5O6S MolecularWeight: 527.59266

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C25H29N5O6S/c1-35-24(32)18-6-7-20(29-11-13-36-14-12-29)19(15-18)26-25(37)27-23(31)17-5-8-21(22(16-17)30(33)34)28-9-3-2-4-10-28/h5-8,15-16H,2-4,9-14H2,1H3,(H2,26,27,31,37)