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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(3,4-diethoxyphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(3,4-diethoxyphenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(3,4-diethoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(3,4-diethoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(3,4-diethoxyphenyl)methyl]nipecotic acid Formula: C24H28N2O4S MolecularWeight: 440.55512

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H28N2O4S/c1-3-29-19-12-11-16(14-20(19)30-4-2)22(26-13-7-8-17(15-26)24(27)28)23-25-18-9-5-6-10-21(18)31-23/h5-6,9-12,14,17,22H,3-4,7-8,13,15H2,1-2H3,(H,27,28)