2-acetamido-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 409147
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CNC(=O)C
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CNC(=O)C
• InChI: InChI=1S/C14H16N4O2S/c1-9-5-3-4-6-11(9)7-13-17-18-14(21-13)16-12(20)8-15-10(2)19/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,18,20)
• InChIKey: KTZHKVNXLYAEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-acetamido-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: 2-(acetylamino)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.275798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0357873
• LogD (pH = 7.4): 1.0352467
• Log P: 1.035795
• Molar Refractivity: 82.7328 cm^3
• Polarizability: 30.204166 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.35
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5