N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 780689
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O2S/c1-2-5-17-21-15(13-25-17)18(23)20-12-16(14-6-3-4-7-19-14)22-8-10-24-11-9-22/h3-4,6-7,13,16H,2,5,8-12H2,1H3,(H,20,23)
• InChIKey: VHXCQKNQZYNYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.591185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9084764
• LogD (pH = 7.4): 1.960048
• Log P: 1.9607475
• Molar Refractivity: 97.3105 cm^3
• Polarizability: 37.6489 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -1.8
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7