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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(4-benzyloxy-3-ethoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(4-benzoxy-3-ethoxy-phenyl)methyl]isonipecotic 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)N4CCC(CC4)C(=O)O)OCC5=CC=CC=C5

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OCC5=CC=CC=C5

InChI

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