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

• ChemBase ID: 563003
• Molecular Formular: C25H31N5O3S
• Molecular Mass: 481.61034
• Monoisotopic Mass: 481.21476088
• SMILES: n1c(oc(c1CNC(=O)CCc1c(ncs1)C)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C25H31N5O3S/c1-16-22(34-15-27-16)9-10-23(31)26-13-21-17(2)33-25(29-21)18-6-4-8-20(12-18)28-24(32)19-7-5-11-30(3)14-19/h4,6,8,12,15,19H,5,7,9-11,13-14H2,1-3H3,(H,26,31)(H,28,32)
• InChIKey: ONJWXVXBPXOGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(5-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[3-(5-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-methyl-N-{3-[5-methyl-4-({[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.614401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93581045
• LogD (pH = 7.4): 0.674068
• Log P: 2.2473102
• Molar Refractivity: 143.9099 cm^3
• Polarizability: 50.947487 Å^3
• Polar Surface Area: 100.36 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: 2.16
• LOG S: -5.42
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 8