1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(thian-4-yl)piperazine

• ChemBase ID: 431339
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H20N4OS2/c20-14(13-11-19-7-10-22-15(19)16-13)18-5-3-17(4-6-18)12-1-8-21-9-2-12/h7,10-12H,1-6,8-9H2
• InChIKey: UEMKQLNBSMBTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(thian-4-yl)piperazine
• Synonyms: 6-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8840734
• LogD (pH = 7.4): 0.7808804
• Log P: 1.1768733
• Molar Refractivity: 102.5154 cm^3
• Polarizability: 34.549446 Å^3
• Polar Surface Area: 40.85 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: 1.91
• LOG S: -3.29
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2