1-[1,3-benzothiazol-2-yl-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(5-ethyl-2-thienyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(5-ethyl-2-thiophenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(5-ethyl-2-thienyl)methyl]isonipecotic acid Formula: C20H22N2O2S2 MolecularWeight: 386.53088

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(S1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O

Isomeric SMILES

CCC1=CC=C(S1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O

InChI

InChI=1S/C20H22N2O2S2/c1-2-14-7-8-17(25-14)18(22-11-9-13(10-12-22)20(23)24)19-21-15-5-3-4-6-16(15)26-19/h3-8,13,18H,2,9-12H2,1H3,(H,23,24)