4-methyl-N-(3-methylbutyl)-2-(pyridin-4-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 225206
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1(sc(nc1C)c1ccncc1)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1sc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C15H19N3OS/c1-10(2)4-9-17-14(19)13-11(3)18-15(20-13)12-5-7-16-8-6-12/h5-8,10H,4,9H2,1-3H3,(H,17,19)
• InChIKey: LDQGAVXIQIILTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(3-methylbutyl)-2-(pyridin-4-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-(3-methylbutyl)-2-(pyridin-4-yl)-1,3-thiazole-5-carboxamide

Database IDs

• PubChem SID: 164281116
• PubChem CID: 39084332

CALCULATED PROPERTIES

• Acid pKa: 14.089776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.385829
• LogD (pH = 7.4): 2.3881507
• Log P: 2.3881805
• Molar Refractivity: 90.984 cm^3
• Polarizability: 31.30071 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds