1-(5-chloropyridin-2-yl)-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine

• ChemBase ID: 387257
• Molecular Formular: C17H21ClN4OS
• Molecular Mass: 364.89284
• Monoisotopic Mass: 364.11245999
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H21ClN4OS/c1-11(2)16-20-12(3)15(24-16)17(23)22-8-6-21(7-9-22)14-5-4-13(18)10-19-14/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: XEHVIYCDSXVFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2472308
• LogD (pH = 7.4): 3.2790744
• Log P: 3.2794971
• Molar Refractivity: 97.6659 cm^3
• Polarizability: 36.55636 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.5
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3