1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]isonipecotic acid Formula: C22H24N2O4S MolecularWeight: 412.50196

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OC

InChI

InChI=1S/C22H24N2O4S/c1-27-17-8-7-15(13-18(17)28-2)20(24-11-9-14(10-12-24)22(25)26)21-23-16-5-3-4-6-19(16)29-21/h3-8,13-14,20H,9-12H2,1-2H3,(H,25,26)