2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 4644
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1cc(c(cc1C(=O)NC)NC(=O)c1cnc(N[C@H](C)CC)s1)C
• Canonical SMILES: CC[C@H](Nc1ncc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC)C
• InChI: InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
• InChIKey: OYOUIHFZUAKCEF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-[(2R)-butan-2-ylamino]-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide

Database IDs

• PubChem SID: 99443462; 160968076
• PubChem CID: 11427975

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.896887
• LogD (pH = 7.4): 2.8959348
• Log P: 2.8970342
• Molar Refractivity: 98.9588 cm^3
• Polarizability: 35.70214 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -4.77
• Solubility (Water): 5.82e-03 g/l

DETAILS

DrugBank - DB06991

Drug information: experimental