N-(2-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-4-yl}ethyl)acetamide

• ChemBase ID: 459545
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nnc(s1)C)c1cc(n2cnc(c2)CCNC(=O)C)ccc1
• Canonical SMILES: CC(=O)NCCc1ncn(c1)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C16H17N5OS/c1-11(22)17-7-6-14-9-21(10-18-14)15-5-3-4-13(8-15)16-20-19-12(2)23-16/h3-5,8-10H,6-7H2,1-2H3,(H,17,22)
• InChIKey: UQVUOHILSDBPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-4-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-4-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-4-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40184057
• LogD (pH = 7.4): 0.906451
• Log P: 0.92239106
• Molar Refractivity: 110.9743 cm^3
• Polarizability: 34.93587 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -1.99
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5