ethyl 3-[[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 3-[[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 3-[[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate CAS Name: 3-[[[4-[1-(1-benzotriazolylmethyl)-2-imidazolyl]-1-piperidinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate Traditional Name: 3-[[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C25H27N7O2S MolecularWeight: 489.59258

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC(=S)N2CCC(CC2)C3=NC=CN3CN4C5=CC=CC=C5N=N4

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=S)N2CCC(CC2)C3=NC=CN3CN4C5=CC=CC=C5N=N4

InChI

InChI=1S/C25H27N7O2S/c1-2-34-24(33)19-6-5-7-20(16-19)27-25(35)30-13-10-18(11-14-30)23-26-12-15-31(23)17-32-22-9-4-3-8-21(22)28-29-32/h3-9,12,15-16,18H,2,10-11,13-14,17H2,1H3,(H,27,35)