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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(4-benzyloxy-3-ethoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(4-benzoxy-3-ethoxy-phenyl)methyl]nipecotic acid Formula: C29H30N2O4S MolecularWeight: 502.6245

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O)OCC5=CC=CC=C5

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O)OCC5=CC=CC=C5

InChI

InChI=1S/C29H30N2O4S/c1-2-34-25-17-21(14-15-24(25)35-19-20-9-4-3-5-10-20)27(31-16-8-11-22(18-31)29(32)33)28-30-23-12-6-7-13-26(23)36-28/h3-7,9-10,12-15,17,22,27H,2,8,11,16,18-19H2,1H3,(H,32,33)