N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitro-benzamide

Systemtic Name: N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitro-benzamide Openeye Name: N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(4-methyl-1-piperidyl)-5-nitro-benzamide CAS Name: 2-(4-methyl-1-piperidinyl)-5-nitro-N-[[4-[4-(1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]benzamide IUPAC Name: N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide Traditional Name: N-[[4-(4-butyrylpiperazino)phenyl]thiocarbamoyl]-2-(4-methylpiperidino)-5-nitro-benzamide Formula: C28H36N6O4S MolecularWeight: 552.68824

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCC(CC4)C

Isomeric SMILES

CCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCC(CC4)C

InChI

InChI=1S/C28H36N6O4S/c1-3-4-26(35)33-17-15-31(16-18-33)22-7-5-21(6-8-22)29-28(39)30-27(36)24-19-23(34(37)38)9-10-25(24)32-13-11-20(2)12-14-32/h5-10,19-20H,3-4,11-18H2,1-2H3,(H2,29,30,36,39)