5-fluoro-2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 645524
• Molecular Formular: C17H17FN4OS2
• Molecular Mass: 376.4714832
• Monoisotopic Mass: 376.0827814
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C17H17FN4OS2/c1-24-17-21-13(9-25-17)16(23)22-7-3-2-4-14(22)15-19-11-6-5-10(18)8-12(11)20-15/h5-6,8-9,14H,2-4,7H2,1H3,(H,19,20)
• InChIKey: NVXSGGNLZPWVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8081052
• LogD (pH = 7.4): 3.915661
• Log P: 3.9172707
• Molar Refractivity: 96.9522 cm^3
• Polarizability: 37.941998 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -5.63
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2