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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl(m-phenetyl)methyl]isonipecotic acid Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24N2O3S/c1-2-27-17-7-5-6-16(14-17)20(24-12-10-15(11-13-24)22(25)26)21-23-18-8-3-4-9-19(18)28-21/h3-9,14-15,20H,2,10-13H2,1H3,(H,25,26)