2-(4-aminophenoxy)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 123589
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1(NC(=O)COc2ccc(N)cc2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)COc1ccc(cc1)N
• InChI: InChI=1S/C11H11N3O2S/c12-8-1-3-9(4-2-8)16-7-10(15)14-11-13-5-6-17-11/h1-6H,7,12H2,(H,13,14,15)
• InChIKey: DMEKWJUQKBWODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-(4-aminophenoxy)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-(4-aminophenoxy)-N-(thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 162217942
• PubChem CID: 28689732

CALCULATED PROPERTIES

• Acid pKa: 10.474809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1714579
• LogD (pH = 7.4): 1.2406658
• Log P: 1.2419766
• Molar Refractivity: 66.2652 cm^3
• Polarizability: 24.45767 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true