6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide

• ChemBase ID: 80305
• Molecular Formular: C13H15Br3N2OS
• Molecular Mass: 487.048
• Monoisotopic Mass: 483.84552011
• SMILES: N(c1nccs1)C(=O)C12C(C)(C)C(C1Br)(C(Br)Br)CC2
• Canonical SMILES: O=C(C12CCC(C1Br)(C2(C)C)C(Br)Br)Nc1nccs1
• InChI: InChI=1S/C13H15Br3N2OS/c1-11(2)12(8(15)16)3-4-13(11,7(12)14)9(19)18-10-17-5-6-20-10/h5-8H,3-4H2,1-2H3,(H,17,18,19)
• InChIKey: MLAXNGBDVHHWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
• IUPAC Traditional name: 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
• Synonyms: N1-(1,3-thiazol-2-yl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

Database IDs

• MDL Number: MFCD01312147
• PubChem SID: 162067425
• PubChem CID: 2775999

CALCULATED PROPERTIES

• Acid pKa: 10.690137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9305203
• LogD (pH = 7.4): 3.930309
• Log P: 3.930524
• Molar Refractivity: 91.2581 cm^3
• Polarizability: 35.052574 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true