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

• ChemBase ID: 537644
• Molecular Formular: C15H19N5O2S2
• Molecular Mass: 365.47366
• Monoisotopic Mass: 365.09801687
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C15H19N5O2S2/c1-23-15-18-11(9-24-15)14(22)19-5-2-10(3-6-19)13-17-4-7-20(13)8-12(16)21/h4,7,9-10H,2-3,5-6,8H2,1H3,(H2,16,21)
• InChIKey: YXHXGTQTYARLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1537679
• LogD (pH = 7.4): 0.77124244
• Log P: 0.79736215
• Molar Refractivity: 93.9936 cm^3
• Polarizability: 35.743904 Å^3
• Polar Surface Area: 94.11 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: -1.16
• LOG S: -2.18
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5