1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 515490
• Molecular Formular: C15H19N5O2S2
• Molecular Mass: 365.47366
• Monoisotopic Mass: 365.09801687
• SMILES: s1c(nnc1NC(=O)NCC1CCN(C(=O)C)CC1)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H19N5O2S2/c1-10(21)20-6-4-11(5-7-20)9-16-14(22)17-15-19-18-13(24-15)12-3-2-8-23-12/h2-3,8,11H,4-7,9H2,1H3,(H2,16,17,19,22)
• InChIKey: NQVHQKKAXVVNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(1-acetylpiperidin-4-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0765954
• LogD (pH = 7.4): 1.0760683
• Log P: 1.0766023
• Molar Refractivity: 105.8307 cm^3
• Polarizability: 35.69941 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.69
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4