2-[4-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]piperazin-1-yl]ethanoic acid

Systemtic Name: 2-[4-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]piperazin-1-yl]ethanoic acid Openeye Name: 2-[4-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridyl]piperazin-1-yl]acetic acid CAS Name: 2-[4-[5-[(cyclohexylamino)-oxomethyl]-6-(propylthio)-2-pyridinyl]-1-piperazinyl]acetic acid IUPAC Name: 2-[4-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]piperazin-1-yl]acetic acid Traditional Name: 2-[4-[5-(cyclohexylcarbamoyl)-6-(propylthio)-2-pyridyl]piperazino]acetic acid Formula: C21H32N4O3S MolecularWeight: 420.56878

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC(=N1)N2CCN(CC2)CC(=O)O)C(=O)NC3CCCCC3

Isomeric SMILES

CCCSC1=C(C=CC(=N1)N2CCN(CC2)CC(=O)O)C(=O)NC3CCCCC3

InChI

InChI=1S/C21H32N4O3S/c1-2-14-29-21-17(20(28)22-16-6-4-3-5-7-16)8-9-18(23-21)25-12-10-24(11-13-25)15-19(26)27/h8-9,16H,2-7,10-15H2,1H3,(H,22,28)(H,26,27)