2-{2-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 381452
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1nccn1CC(=O)N)N
• InChI: InChI=1S/C16H22N6O2S/c1-2-11-13(25-16(18)20-11)15(24)22-6-3-4-10(8-22)14-19-5-7-21(14)9-12(17)23/h5,7,10H,2-4,6,8-9H2,1H3,(H2,17,23)(H2,18,20)
• InChIKey: KBFZBXLISBRGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55687106
• LogD (pH = 7.4): 0.0499698
• Log P: 0.07462161
• Molar Refractivity: 95.1556 cm^3
• Polarizability: 35.571365 Å^3
• Polar Surface Area: 120.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.53
• LOG S: -1.85
• Polar Surface Area: 120.13 Å^2
• Rotatable Bonds: 5