2-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 348535
• Molecular Formular: C19H16N4OS2
• Molecular Mass: 380.48654
• Monoisotopic Mass: 380.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)c1csc(n1)c1cccs1
• InChI: InChI=1S/C19H16N4OS2/c24-19(14-11-26-18(22-14)16-8-4-10-25-16)23-9-3-7-15(23)17-20-12-5-1-2-6-13(12)21-17/h1-2,4-6,8,10-11,15H,3,7,9H2,(H,20,21)
• InChIKey: JEXWKEQVAZWWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.39036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7123725
• LogD (pH = 7.4): 3.8178697
• Log P: 3.819451
• Molar Refractivity: 111.8941 cm^3
• Polarizability: 40.444817 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.98
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3