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

• ChemBase ID: 227382
• Molecular Formular: C20H25BrN2O3S
• Molecular Mass: 453.3931
• Monoisotopic Mass: 452.07692567
• SMILES: c1(c(sc(n1)Br)C(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1nc(sc1C(C)C)Br
• InChI: InChI=1S/C20H25BrN2O3S/c1-13(2)17-16(23-19(21)27-17)18(24)22-12-20(8-10-26-11-9-20)14-4-6-15(25-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,22,24)
• InChIKey: KSVCVFYMZKTCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283292
• PubChem CID: 71754512

CALCULATED PROPERTIES

• Acid pKa: 14.439589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3096414
• LogD (pH = 7.4): 4.3096414
• Log P: 4.3096414
• Molar Refractivity: 110.796 cm^3
• Polarizability: 42.453136 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