N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide

• ChemBase ID: 448100
• Molecular Formular: C23H21N5O3S2
• Molecular Mass: 479.57454
• Monoisotopic Mass: 479.10858156
• SMILES: c1(nc(c(o1)C)CNC(=O)CSc1nc(cs1)C)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: O=C(CSc1scc(n1)C)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C23H21N5O3S2/c1-14-12-32-23(26-14)33-13-20(29)25-11-19-15(2)31-22(28-19)17-7-3-4-8-18(17)27-21(30)16-6-5-9-24-10-16/h3-10,12H,11,13H2,1-2H3,(H,25,29)(H,27,30)
• InChIKey: GWBLOADAJTVTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• Synonyms: N-(2-{5-methyl-4-[({[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.040525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5016549
• LogD (pH = 7.4): 2.5055792
• Log P: 2.505639
• Molar Refractivity: 139.4689 cm^3
• Polarizability: 49.02899 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.58
• LOG S: -5.88
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 8