N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-5-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 226026
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: c1(c(sc(n1)C)C(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1nc(sc1C(C)C)C
• InChI: InChI=1S/C21H28N2O3S/c1-14(2)19-18(23-15(3)27-19)20(24)22-13-21(9-11-26-12-10-21)16-5-7-17(25-4)8-6-16/h5-8,14H,9-13H2,1-4H3,(H,22,24)
• InChIKey: OYJKGBWAARAMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-5-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

Database IDs

• PubChem SID: 164281936
• PubChem CID: 71692013

CALCULATED PROPERTIES

• Acid pKa: 15.060105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3686283
• LogD (pH = 7.4): 3.3686388
• Log P: 3.368639
• Molar Refractivity: 107.6119 cm^3
• Polarizability: 41.29071 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds