2-chloro-4-acetamido-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

• ChemBase ID: 758860
• Molecular Formular: C16H19ClN4O2S
• Molecular Mass: 366.86566
• Monoisotopic Mass: 366.09172455
• SMILES: s1c(NC(=O)c2c(cc(NC(=O)C)cc2)Cl)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1ccc(cc1Cl)NC(=O)C)C
• InChI: InChI=1S/C16H19ClN4O2S/c1-4-5-9(2)15-20-21-16(24-15)19-14(23)12-7-6-11(8-13(12)17)18-10(3)22/h6-9H,4-5H2,1-3H3,(H,18,22)(H,19,21,23)
• InChIKey: QPDVASXVYDXITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-acetamido-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
• IUPAC Traditional name: 2-chloro-4-acetamido-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
• Synonyms: 4-(acetylamino)-2-chloro-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.538228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6218672
• LogD (pH = 7.4): 3.6189158
• Log P: 3.621906
• Molar Refractivity: 98.9079 cm^3
• Polarizability: 35.84454 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: 2.78
• LOG S: -4.25
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6