2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase ID: 453953
• Molecular Formular: C15H15N5OS3
• Molecular Mass: 377.5075
• Monoisotopic Mass: 377.04387313
• SMILES: c1(nc(cs1)CCNC(=O)CSc1sc(nn1)C)c1cnccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N5OS3/c1-10-19-20-15(24-10)23-9-13(21)17-6-4-12-8-22-14(18-12)11-3-2-5-16-7-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,17,21)
• InChIKey: BGBMMNBQKXJYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC Traditional name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• Synonyms: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2639927
• LogD (pH = 7.4): 1.2759005
• Log P: 1.276055
• Molar Refractivity: 107.9561 cm^3
• Polarizability: 37.464428 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.49
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 7