N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 340382
• Molecular Formular: C20H23N3O2S2
• Molecular Mass: 401.54552
• Monoisotopic Mass: 401.12316899
• SMILES: n1c(oc(c1CN1CC(CNC(=O)c2sccc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)CNC(=O)c1cccs1)c1cccs1
• InChI: InChI=1S/C20H23N3O2S2/c1-14-16(22-20(25-14)18-7-4-10-27-18)13-23-8-2-5-15(12-23)11-21-19(24)17-6-3-9-26-17/h3-4,6-7,9-10,15H,2,5,8,11-13H2,1H3,(H,21,24)
• InChIKey: ADOYYZOPNUELDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-[(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3047984
• LogD (pH = 7.4): 2.9169865
• Log P: 3.238723
• Molar Refractivity: 119.0343 cm^3
• Polarizability: 41.824234 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -5.31
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6