5-(thiophen-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 265881
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(cc(on1)c1sccc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(c1)c1cccs1
• InChI: InChI=1S/C8H6N2O2S/c9-8(11)5-4-6(12-10-5)7-2-1-3-13-7/h1-4H,(H2,9,11)
• InChIKey: QHUQPUCJZDGKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(thiophen-2-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-(thiophen-2-yl)-1,2-oxazole-3-carboxamide

Database IDs

• MDL Number: MFCD11643942
• PubChem SID: 164321791
• PubChem CID: 24859007

CALCULATED PROPERTIES

• Acid pKa: 12.196352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9186564
• LogD (pH = 7.4): 0.91866255
• Log P: 0.91865635
• Molar Refractivity: 48.11 cm^3
• Polarizability: 18.820171 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%