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

• ChemBase ID: 428898
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CCNC(=O)C
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CCNC(=O)C
• InChI: InChI=1S/C15H18N4O2S/c1-10-5-3-4-6-12(10)9-14-18-19-15(22-14)17-13(21)7-8-16-11(2)20/h3-6H,7-9H2,1-2H3,(H,16,20)(H,17,19,21)
• InChIKey: RJVPCNAPFIUZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.419469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.272802
• LogD (pH = 7.4): 1.2724134
• Log P: 1.2728077
• Molar Refractivity: 87.4322 cm^3
• Polarizability: 32.035046 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.69
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6