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

• ChemBase ID: 117253
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: n1c(scc1CC(=O)NC1CC1)N
• Canonical SMILES: O=C(Cc1csc(n1)N)NC1CC1
• InChI: InChI=1S/C8H11N3OS/c9-8-11-6(4-13-8)3-7(12)10-5-1-2-5/h4-5H,1-3H2,(H2,9,11)(H,10,12)
• InChIKey: CRVIMXIGKVSDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864130
• PubChem SID: 162101966
• PubChem CID: 42281843

CALCULATED PROPERTIES

• Acid pKa: 14.917103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35135925
• LogD (pH = 7.4): 0.39270416
• Log P: 0.39325926
• Molar Refractivity: 50.3058 cm^3
• Polarizability: 18.992828 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.168

Product Information

• Purity: 95+%