N-cyclopentyl-2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]acetamide

• ChemBase ID: 116799
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: n1(c(ncc1CO)S)CC(=O)NC1CCCC1
• Canonical SMILES: OCc1cnc(n1CC(=O)NC1CCCC1)S
• InChI: InChI=1S/C11H17N3O2S/c15-7-9-5-12-11(17)14(9)6-10(16)13-8-3-1-2-4-8/h5,8,15H,1-4,6-7H2,(H,12,17)(H,13,16)
• InChIKey: OXFYVYJXWRJROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: N-cyclopentyl-2-[5-(hydroxymethyl)-2-sulfanylimidazol-1-yl]acetamide
• Synonyms: N-cyclopentyl-2-[5-(hydroxymethyl)-2-mercapto-1H-imidazol-1-yl]acetamide

Database IDs

• MDL Number: MFCD11986869
• PubChem SID: 162102205
• PubChem CID: 33679190

CALCULATED PROPERTIES

• Acid pKa: 7.9993715
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.17565493
• LogD (pH = 7.4): 0.16340402
• Log P: 0.25797904
• Molar Refractivity: 67.3027 cm^3
• Polarizability: 26.067856 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.99

Product Information

• Purity: 95+%