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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(3-methoxy-4-phenylmethoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(4-benzyloxy-3-methoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(4-benzoxy-3-methoxy-phenyl)methyl]isonipecotic acid Formula: C28H28N2O4S MolecularWeight: 488.59792

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OCC5=CC=CC=C5

Isomeric SMILES

COC1=C(C=CC(=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OCC5=CC=CC=C5

InChI

InChI=1S/C28H28N2O4S/c1-33-24-17-21(11-12-23(24)34-18-19-7-3-2-4-8-19)26(30-15-13-20(14-16-30)28(31)32)27-29-22-9-5-6-10-25(22)35-27/h2-12,17,20,26H,13-16,18H2,1H3,(H,31,32)