2-(1H-imidazol-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide

• ChemBase ID: 616416
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C16H17N5OS2/c1-11-20-21-16(24-11)23-10-4-7-19-15(22)13-6-3-2-5-12(13)14-17-8-9-18-14/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,17,18)(H,19,22)
• InChIKey: CLFPZNNZLZQIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3561015
• LogD (pH = 7.4): 1.9033555
• Log P: 1.922343
• Molar Refractivity: 109.0972 cm^3
• Polarizability: 37.132053 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.25
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7