5-methyl-N-{[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 366361
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)c2cc3nc(sc3cc2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H22N4O3S/c1-12-8-17(23-27-12)19(25)21-10-14-4-3-7-24(11-14)20(26)15-5-6-18-16(9-15)22-13(2)28-18/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,21,25)
• InChIKey: FOULEWARXJFYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-methyl-N-({1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-3-piperidinyl}methyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8706695
• LogD (pH = 7.4): 1.8708365
• Log P: 1.8708423
• Molar Refractivity: 106.8762 cm^3
• Polarizability: 40.75794 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -5.56
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4