N-{[5-(2-amino-5-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl}acetamide

• ChemBase ID: 255500
• Molecular Formular: C11H13N3OS2
• Molecular Mass: 267.37042
• Monoisotopic Mass: 267.05000405
• SMILES: c1(nc(sc1C)N)c1sc(cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1ccc(s1)c1nc(sc1C)N
• InChI: InChI=1S/C11H13N3OS2/c1-6-10(14-11(12)16-6)9-4-3-8(17-9)5-13-7(2)15/h3-4H,5H2,1-2H3,(H2,12,14)(H,13,15)
• InChIKey: IGQPLBZUSCENTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-amino-5-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(2-amino-5-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl}acetamide
• Synonyms: N-{[5-(2-amino-5-methyl-1,3-thiazol-4-yl)thien-2-yl]methyl}acetamide

Database IDs

• MDL Number: MFCD09971604
• PubChem SID: 164311410
• PubChem CID: 24252529

CALCULATED PROPERTIES

• Acid pKa: 15.360885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9915879
• LogD (pH = 7.4): 2.0201247
• Log P: 2.0205016
• Molar Refractivity: 69.8518 cm^3
• Polarizability: 27.361876 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%