2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 94509
• Molecular Formular: C20H22F3N3O5S
• Molecular Mass: 473.4659896
• Monoisotopic Mass: 473.12322648
• SMILES: s1c(c(c2ccc(cc2)OC(F)(F)F)nc1N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)c1sc(c(n1)c1ccc(cc1)OC(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C20H22F3N3O5S/c1-19(2,3)31-18(29)26-10-8-25(9-11-26)17-24-14(15(32-17)16(27)28)12-4-6-13(7-5-12)30-20(21,22)23/h4-7H,8-11H2,1-3H3,(H,27,28)
• InChIKey: BHDNCUKBZXIXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-[4-(trifluoromethoxy)phenyl]-2-(piperazin-1-yl-N-BOC protected)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08458045
• PubChem SID: 162081163
• PubChem CID: 26985189

CALCULATED PROPERTIES

• Acid pKa: 4.032759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.947533
• LogD (pH = 7.4): 2.2856975
• Log P: 5.425807
• Molar Refractivity: 105.7936 cm^3
• Polarizability: 42.250675 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false