1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]-3-methyl-piperidine-3-carboxylic acid

Systemtic Name: 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]-3-methyl-piperidine-3-carboxylic acid Openeye Name: 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridyl]-3-methyl-piperidine-3-carboxylic acid CAS Name: 1-[5-[(cyclohexylamino)-oxomethyl]-6-(propylthio)-2-pyridinyl]-3-methyl-3-piperidinecarboxylic acid IUPAC Name: 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-methylpiperidine-3-carboxylic acid Traditional Name: 1-[5-(cyclohexylcarbamoyl)-6-(propylthio)-2-pyridyl]-3-methyl-nipecotic acid Formula: C22H33N3O3S MolecularWeight: 419.58072

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC(=N1)N2CCCC(C2)(C)C(=O)O)C(=O)NC3CCCCC3

Isomeric SMILES

CCCSC1=C(C=CC(=N1)N2CCCC(C2)(C)C(=O)O)C(=O)NC3CCCCC3

InChI

InChI=1S/C22H33N3O3S/c1-3-14-29-20-17(19(26)23-16-8-5-4-6-9-16)10-11-18(24-20)25-13-7-12-22(2,15-25)21(27)28/h10-11,16H,3-9,12-15H2,1-2H3,(H,23,26)(H,27,28)