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

• ChemBase ID: 84594
• Molecular Formular: C20H19BrN4OS3
• Molecular Mass: 507.49006
• Monoisotopic Mass: 505.99043625
• SMILES: N1(C2C(Sc3nnc(s3)NC(=O)c3cccs3)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: BrC1C2CN(C1C(C2)Sc1nnc(s1)NC(=O)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C20H19BrN4OS3/c21-16-13-9-15(17(16)25(11-13)10-12-5-2-1-3-6-12)28-20-24-23-19(29-20)22-18(26)14-7-4-8-27-14/h1-8,13,15-17H,9-11H2,(H,22,23,26)
• InChIKey: NGACNVBFYVUNQF-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]thiophene-2-carboxamide
• IUPAC Traditional name: N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
• Synonyms: N2-{5-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl)thio]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00831674
• PubChem SID: 162071710
• PubChem CID: 2782261

CALCULATED PROPERTIES

• Acid pKa: 6.4181185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7467244
• LogD (pH = 7.4): 4.3420186
• Log P: 4.4551177
• Molar Refractivity: 125.2438 cm^3
• Polarizability: 46.91755 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false