3-chloro-N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,2-dimethylpropanamide

• ChemBase ID: 84597
• Molecular Formular: C16H14Cl2N4OS2
• Molecular Mass: 413.34456
• Monoisotopic Mass: 411.99860845
• SMILES: s1c(nnc1Sc1ccnc2cc(ccc12)Cl)NC(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Nc1nnc(s1)Sc1ccnc2c1ccc(c2)Cl)(C)C
• InChI: InChI=1S/C16H14Cl2N4OS2/c1-16(2,8-17)13(23)20-14-21-22-15(25-14)24-12-5-6-19-11-7-9(18)3-4-10(11)12/h3-7H,8H2,1-2H3,(H,20,21,23)
• InChIKey: ARXUZGGNWJJHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,2-dimethylpropanamide
• Synonyms: N1-{5-[(7-chloro-4-quinolyl)thio]-1,3,4-thiadiazol-2-yl}-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00816529
• PubChem SID: 162071713
• PubChem CID: 2782266

CALCULATED PROPERTIES

• Acid pKa: 10.305916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.177712
• LogD (pH = 7.4): 5.1777887
• Log P: 5.178308
• Molar Refractivity: 105.1371 cm^3
• Polarizability: 40.67218 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false