3-(2-amino-1,3-thiazol-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 685283
• Molecular Formular: C15H24N4OS2
• Molecular Mass: 340.50726
• Monoisotopic Mass: 340.13915341
• SMILES: n1c(scc1CCC(=O)N1CCN(CC1)C1CCSCC1)N
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCc1csc(n1)N
• InChI: InChI=1S/C15H24N4OS2/c16-15-17-12(11-22-15)1-2-14(20)19-7-5-18(6-8-19)13-3-9-21-10-4-13/h11,13H,1-10H2,(H2,16,17)
• InChIKey: ICIRARCADOOJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 4-{3-oxo-3-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]propyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.652257
• LogD (pH = 7.4): 0.15887217
• Log P: 0.78378487
• Molar Refractivity: 93.0437 cm^3
• Polarizability: 35.6932 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.61
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4