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

• ChemBase ID: 117252
• Molecular Formular: C8H13N3OS
• Molecular Mass: 199.27332
• Monoisotopic Mass: 199.07793305
• SMILES: n1c(scc1CC(=O)NC(C)C)N
• Canonical SMILES: CC(NC(=O)Cc1csc(n1)N)C
• InChI: InChI=1S/C8H13N3OS/c1-5(2)10-7(12)3-6-4-13-8(9)11-6/h4-5H,3H2,1-2H3,(H2,9,11)(H,10,12)
• InChIKey: STSNIOBEEANOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864129
• PubChem SID: 162102311
• PubChem CID: 42281842

CALCULATED PROPERTIES

• Acid pKa: 15.109774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6591777
• LogD (pH = 7.4): 0.7005226
• Log P: 0.7010777
• Molar Refractivity: 52.262 cm^3
• Polarizability: 19.70259 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.318

Product Information

• Purity: 95+%