2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2-methoxyphenoxy)propan-2-yl]acetamide

• ChemBase ID: 842135
• Molecular Formular: C14H18N4O3S2
• Molecular Mass: 354.44772
• Monoisotopic Mass: 354.08203246
• SMILES: s1c(nnc1N)SCC(=O)NC(COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCC(NC(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C14H18N4O3S2/c1-9(7-21-11-6-4-3-5-10(11)20-2)16-12(19)8-22-14-18-17-13(15)23-14/h3-6,9H,7-8H2,1-2H3,(H2,15,17)(H,16,19)
• InChIKey: HDQHBPRMEZLUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2-methoxyphenoxy)propan-2-yl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2-methoxyphenoxy)propan-2-yl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(2-methoxyphenoxy)-1-methylethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10619
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4024177
• LogD (pH = 7.4): 1.4024192
• Log P: 1.4024193
• Molar Refractivity: 92.1804 cm^3
• Polarizability: 34.750923 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -2.69
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 8