1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]-4-methyl-piperidine-4-carboxylic acid

Systemtic Name: 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]-4-methyl-piperidine-4-carboxylic acid Openeye Name: 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridyl]-4-methyl-piperidine-4-carboxylic acid CAS Name: 1-[5-[(cyclohexylamino)-oxomethyl]-6-(propylthio)-2-pyridinyl]-4-methyl-4-piperidinecarboxylic acid IUPAC Name: 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-4-methylpiperidine-4-carboxylic acid Traditional Name: 1-[5-(cyclohexylcarbamoyl)-6-(propylthio)-2-pyridyl]-4-methyl-isonipecotic acid Formula: C22H33N3O3S MolecularWeight: 419.58072

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC(=N1)N2CCC(CC2)(C)C(=O)O)C(=O)NC3CCCCC3

Isomeric SMILES

CCCSC1=C(C=CC(=N1)N2CCC(CC2)(C)C(=O)O)C(=O)NC3CCCCC3

InChI

InChI=1S/C22H33N3O3S/c1-3-15-29-20-17(19(26)23-16-7-5-4-6-8-16)9-10-18(24-20)25-13-11-22(2,12-14-25)21(27)28/h9-10,16H,3-8,11-15H2,1-2H3,(H,23,26)(H,27,28)