N-[1-(thian-4-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 714766
• Molecular Formular: C16H22N4OS2
• Molecular Mass: 350.50208
• Monoisotopic Mass: 350.12350334
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H22N4OS2/c21-15(14-11-20-7-10-23-16(20)18-14)17-12-1-5-19(6-2-12)13-3-8-22-9-4-13/h7,10-13H,1-6,8-9H2,(H,17,21)
• InChIKey: IHERWSNLLWFZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thian-4-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[1-(thian-4-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2005982
• LogD (pH = 7.4): -0.7879642
• Log P: 1.1328838
• Molar Refractivity: 107.0197 cm^3
• Polarizability: 36.384403 Å^3
• Polar Surface Area: 49.64 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: 2.54
• LOG S: -3.92
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 3