N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

• ChemBase ID: 84595
• Molecular Formular: C23H23BrN4OS2
• Molecular Mass: 515.48892
• Monoisotopic Mass: 514.04966538
• SMILES: N1(C2C(Sc3nnc(s3)NC(=O)Cc3ccccc3)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: O=C(Nc1nnc(s1)SC1CC2C(C1N(C2)Cc1ccccc1)Br)Cc1ccccc1
• InChI: InChI=1S/C23H23BrN4OS2/c24-20-17-12-18(21(20)28(14-17)13-16-9-5-2-6-10-16)30-23-27-26-22(31-23)25-19(29)11-15-7-3-1-4-8-15/h1-10,17-18,20-21H,11-14H2,(H,25,26,29)
• InChIKey: YYNRNAJNWQWCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• Synonyms: N1-{5-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl)thio]-1,3,4-thiadiazol-2-yl}-2-phenylacetamide

Database IDs

• MDL Number: MFCD00831675
• PubChem SID: 162071711
• PubChem CID: 2782263

CALCULATED PROPERTIES

• Acid pKa: 10.347489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8265536
• LogD (pH = 7.4): 5.0885963
• Log P: 5.198179
• Molar Refractivity: 132.4053 cm^3
• Polarizability: 50.006695 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false