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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC(=N1)N2CCCC(CC2)C(=O)O)C(=O)NC3CCCCC3

Isomeric SMILES

CCCSC1=C(C=CC(=N1)N2CCCC(CC2)C(=O)O)C(=O)NC3CCCCC3

InChI

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