3-(propan-2-yl)-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 722451
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(c1scc(n1)C(=O)N1CCNC(=O)C1C(C)C)C
• InChI: InChI=1S/C14H21N3O2S/c1-8(2)11-12(18)15-5-6-17(11)14(19)10-7-20-13(16-10)9(3)4/h7-9,11H,5-6H2,1-4H3,(H,15,18)
• InChIKey: SFAASGUFFYKCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-isopropyl-4-(2-isopropyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• Synonyms: 3-isopropyl-4-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8619177
• LogD (pH = 7.4): 1.8619193
• Log P: 1.8619195
• Molar Refractivity: 77.7323 cm^3
• Polarizability: 29.824234 Å^3
• Polar Surface Area: 62.3 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: 2.16
• LOG S: -2.04
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1