4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 325275
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NC1CCN(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H28N4O3S/c1-12(2)17-19-13(3)15(26-17)16(23)20-14-4-6-21(7-5-14)18(24)22-8-10-25-11-9-22/h12,14H,4-11H2,1-3H3,(H,20,23)
• InChIKey: HVLQKBFLPWTNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-isopropyl-4-methyl-N-[1-(4-morpholinylcarbonyl)-4-piperidinyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48570022
• LogD (pH = 7.4): 0.48575717
• Log P: 0.485758
• Molar Refractivity: 100.5261 cm^3
• Polarizability: 38.242744 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.83
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3