5-[(4-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 760243
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c12nc(cn1ccs2)CNC(=O)c1noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H19N5O3S/c22-12-1-3-20(4-2-12)10-13-7-14(19-24-13)15(23)17-8-11-9-21-5-6-25-16(21)18-11/h5-7,9,12,22H,1-4,8,10H2,(H,17,23)
• InChIKey: GZLSLUZJYALHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.031408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7908989
• LogD (pH = 7.4): -0.5088855
• Log P: -0.39663467
• Molar Refractivity: 104.7924 cm^3
• Polarizability: 34.82243 Å^3
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.44
• LOG S: -2.77
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 5