N-({1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 336109
• Molecular Formular: C20H21FN4O2S
• Molecular Mass: 400.4697432
• Monoisotopic Mass: 400.13692515
• SMILES: n12c(C(=O)N3CC(CNC(=O)C)CCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2S/c1-13(26)22-9-14-3-2-8-24(10-14)19(27)18-12-28-20-23-17(11-25(18)20)15-4-6-16(21)7-5-15/h4-7,11-12,14H,2-3,8-10H2,1H3,(H,22,26)
• InChIKey: CDMMEQKMMURLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N-[(1-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.446989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7175964
• LogD (pH = 7.4): 1.7191836
• Log P: 1.7192038
• Molar Refractivity: 116.7871 cm^3
• Polarizability: 40.666462 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -5.11
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4