3-amino-N-(dimethyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 123804
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(nc(c(s1)C)C)NC(=O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C12H13N3OS/c1-7-8(2)17-12(14-7)15-11(16)9-4-3-5-10(13)6-9/h3-6H,13H2,1-2H3,(H,14,15,16)
• InChIKey: MQKCITJGCXSCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(dimethyl-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(dimethyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-amino-N-(4,5-dimethylthiazol-2-yl)benzamide

Database IDs

• PubChem SID: 162218157
• PubChem CID: 28722454

CALCULATED PROPERTIES

• Acid pKa: 9.816672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3551748
• LogD (pH = 7.4): 2.3548844
• Log P: 2.3564785
• Molar Refractivity: 70.6214 cm^3
• Polarizability: 25.397903 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true