N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 565992
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCc1nc(sc1)N
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H22N6O2S/c1-2-20-3-5-21(6-4-20)9-12-7-13(19-23-12)14(22)17-8-11-10-24-15(16)18-11/h7,10H,2-6,8-9H2,1H3,(H2,16,18)(H,17,22)
• InChIKey: BOMVTVNOXQWIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.028288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.125905
• LogD (pH = 7.4): -0.36410603
• Log P: 0.18334517
• Molar Refractivity: 93.7945 cm^3
• Polarizability: 34.793346 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.79
• LOG S: -1.54
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6