N-(6-benzoyl-1H-1,3-benzodiazol-2-yl)-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 313235
• Molecular Formular: C29H23N7O2S2
• Molecular Mass: 565.66862
• Monoisotopic Mass: 565.13546501
• SMILES: n1cnc2c(c1N1CCC(CC1)c1scc(n1)C(=O)Nc1nc3c([nH]1)cc(cc3)C(=O)c1ccccc1)scc2
• Canonical SMILES: O=C(c1csc(n1)C1CCN(CC1)c1ncnc2c1scc2)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccccc1
• InChI: InChI=1S/C29H23N7O2S2/c37-24(17-4-2-1-3-5-17)19-6-7-20-22(14-19)34-29(33-20)35-27(38)23-15-40-28(32-23)18-8-11-36(12-9-18)26-25-21(10-13-39-25)30-16-31-26/h1-7,10,13-16,18H,8-9,11-12H2,(H2,33,34,35,38)
• InChIKey: QNZVBFMXWNWVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-benzoyl-1H-1,3-benzodiazol-2-yl)-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(5-benzoyl-3H-1,3-benzodiazol-2-yl)-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-thiazole-4-carboxamide
• Synonyms: SC75741

Database IDs

• CAS Number: 913822-46-5

CALCULATED PROPERTIES

• Acid pKa: 8.698034
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.9653754
• LogD (pH = 7.4): 5.954497
• Log P: 5.973268
• Molar Refractivity: 155.9986 cm^3
• Polarizability: 60.218544 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: NF-κB

Product Information

• Salt Data: Free Base