3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 776819
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCc2nc(cs2)CC)ccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H24N4O2S/c1-2-15-13-26-17(21-15)12-20-19(25)22-16-8-6-7-14(11-16)18(24)23-9-4-3-5-10-23/h6-8,11,13H,2-5,9-10,12H2,1H3,(H2,20,22,25)
• InChIKey: XGLJRUPXLZARMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5376587
• LogD (pH = 7.4): 2.5377815
• Log P: 2.5377836
• Molar Refractivity: 103.8746 cm^3
• Polarizability: 38.650192 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -4.22
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5