2-{2-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 513039
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C16H22N6O2S/c1-2-3-12-14(25-20-19-12)16(24)21-7-4-11(5-8-21)15-18-6-9-22(15)10-13(17)23/h6,9,11H,2-5,7-8,10H2,1H3,(H2,17,23)
• InChIKey: FYUBLZZKAYYGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20569077
• LogD (pH = 7.4): 0.41178387
• Log P: 0.4379036
• Molar Refractivity: 94.8265 cm^3
• Polarizability: 35.443386 Å^3
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.61
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 6