(4-pyrazol-1-ylphenyl)methyl 1-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperidine-3-carboxylate

Systemtic Name: (4-pyrazol-1-ylphenyl)methyl 1-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperidine-3-carboxylate Openeye Name: (4-pyrazol-1-ylphenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate CAS Name: 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-piperidinecarboxylic acid [4-(1-pyrazolyl)phenyl]methyl ester IUPAC Name: (4-pyrazol-1-ylphenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate Traditional Name: 1-(1,1-diketo-1,2-benzothiazol-3-yl)nipecotic acid (4-pyrazol-1-ylbenzyl) ester Formula: C23H22N4O4S MolecularWeight: 450.51018

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=NS(=O)(=O)C3=CC=CC=C32)C(=O)OCC4=CC=C(C=C4)N5C=CC=N5

Isomeric SMILES

C1CC(CN(C1)C2=NS(=O)(=O)C3=CC=CC=C32)C(=O)OCC4=CC=C(C=C4)N5C=CC=N5

InChI

InChI=1S/C23H22N4O4S/c28-23(31-16-17-8-10-19(11-9-17)27-14-4-12-24-27)18-5-3-13-26(15-18)22-20-6-1-2-7-21(20)32(29,30)25-22/h1-2,4,6-12,14,18H,3,5,13,15-16H2