2-amino-N-methyl-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxamide

• ChemBase ID: 117331
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: c12nc(sc2CCC1C(=O)NC)N
• Canonical SMILES: CNC(=O)C1CCc2c1nc(s2)N
• InChI: InChI=1S/C8H11N3OS/c1-10-7(12)4-2-3-5-6(4)11-8(9)13-5/h4H,2-3H2,1H3,(H2,9,11)(H,10,12)
• InChIKey: HMZWVLIKDQFXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxamide
• IUPAC Traditional name: 2-amino-N-methyl-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxamide
• Synonyms: 2-Amino-N-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

Database IDs

• MDL Number: MFCD11007756
• PubChem SID: 162102461
• PubChem CID: 45496556

CALCULATED PROPERTIES

• Acid pKa: 15.035475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63063353
• LogD (pH = 7.4): 0.652529
• Log P: 0.6528159
• Molar Refractivity: 50.8462 cm^3
• Polarizability: 18.9924 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.087

Product Information

• Purity: 95+%