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

• ChemBase ID: 623233
• Molecular Formular: C12H15N5OS2
• Molecular Mass: 309.4104
• Monoisotopic Mass: 309.07180213
• SMILES: s1c(nnc1NC(=O)NC1CNCCC1)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NC1CCCNC1
• InChI: InChI=1S/C12H15N5OS2/c18-11(14-8-3-1-5-13-7-8)15-12-17-16-10(20-12)9-4-2-6-19-9/h2,4,6,8,13H,1,3,5,7H2,(H2,14,15,17,18)
• InChIKey: HCGLQPCLJJPTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.350644
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7116109
• LogD (pH = 7.4): -0.62858105
• Log P: 1.1682707
• Molar Refractivity: 91.226 cm^3
• Polarizability: 30.458683 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.23
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 3