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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(3-methoxy-4-phenylmethoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(4-benzyloxy-3-methoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(4-benzoxy-3-methoxy-phenyl)methyl]nipecotic 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)N4CCCC(C4)C(=O)O)OCC5=CC=CC=C5

Isomeric SMILES

COC1=C(C=CC(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O)OCC5=CC=CC=C5

InChI

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