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

• ChemBase ID: 115198
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(ncc1CO)S)CC(=O)NCc1ccccc1
• Canonical SMILES: OCc1cnc(n1CC(=O)NCc1ccccc1)S
• InChI: InChI=1S/C13H15N3O2S/c17-9-11-7-15-13(19)16(11)8-12(18)14-6-10-4-2-1-3-5-10/h1-5,7,17H,6,8-9H2,(H,14,18)(H,15,19)
• InChIKey: VFKZTMZOKHMHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986405
• PubChem SID: 162100313
• PubChem CID: 33676614

CALCULATED PROPERTIES

• Acid pKa: 7.9387536
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5452283
• LogD (pH = 7.4): 0.5208833
• Log P: 0.6277503
• Molar Refractivity: 75.5021 cm^3
• Polarizability: 28.995695 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.241

Product Information

• Purity: 95+%