4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase ID: 554814
• Molecular Formular: C15H14N4OS2
• Molecular Mass: 330.42786
• Monoisotopic Mass: 330.06090309
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H14N4OS2/c20-15(12-9-22-14(17-12)13-3-1-6-21-13)18-4-2-5-19-10-16-7-11(19)8-18/h1,3,6-7,9-10H,2,4-5,8H2
• InChIKey: HKOKIMVBSUCZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-(thiophen-2-yl)-1,3-thiazole
• Synonyms: 8-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2808188
• LogD (pH = 7.4): 1.7234474
• Log P: 1.7559147
• Molar Refractivity: 96.9957 cm^3
• Polarizability: 32.98857 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.61
• LOG S: -2.13
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2