3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 495353
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: n1nc(sc1CNC(=O)Nc1cc(C(=O)N2CCC(CC2)C)ccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C19H25N5O2S/c1-3-16-22-23-17(27-16)12-20-19(26)21-15-6-4-5-14(11-15)18(25)24-9-7-13(2)8-10-24/h4-6,11,13H,3,7-10,12H2,1-2H3,(H2,20,21,26)
• InChIKey: OTKLELWOAPWEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.171847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9327487
• LogD (pH = 7.4): 1.9327499
• Log P: 1.9327506
• Molar Refractivity: 108.3952 cm^3
• Polarizability: 39.65298 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.44
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5