1-[1,3-benzothiazol-2-yl-(5-ethylpyridin-2-yl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(5-ethylpyridin-2-yl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(5-ethyl-2-pyridyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(5-ethyl-2-pyridinyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(5-ethylpyridin-2-yl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(5-ethyl-2-pyridyl)methyl]nipecotic acid Formula: C21H23N3O2S MolecularWeight: 381.49122

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CN=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O

Isomeric SMILES

CCC1=CN=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O

InChI

InChI=1S/C21H23N3O2S/c1-2-14-9-10-17(22-12-14)19(24-11-5-6-15(13-24)21(25)26)20-23-16-7-3-4-8-18(16)27-20/h3-4,7-10,12,15,19H,2,5-6,11,13H2,1H3,(H,25,26)