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

• ChemBase ID: 328370
• Molecular Formular: C20H18N4OS2
• Molecular Mass: 394.51312
• Monoisotopic Mass: 394.09220322
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1csc(n1)c1cccs1
• InChI: InChI=1S/C20H18N4OS2/c25-20(16-12-27-19(23-16)17-8-4-10-26-17)24-9-3-5-13(11-24)18-21-14-6-1-2-7-15(14)22-18/h1-2,4,6-8,10,12-13H,3,5,9,11H2,(H,21,22)
• InChIKey: AHAUMOAYFHPKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.754154
• LogD (pH = 7.4): 3.9494853
• Log P: 3.952732
• Molar Refractivity: 116.7511 cm^3
• Polarizability: 42.286434 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: 2.9
• LOG S: -4.54
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3