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

• ChemBase ID: 837062
• Molecular Formular: C16H13N5O2S2
• Molecular Mass: 371.43672
• Monoisotopic Mass: 371.05106668
• SMILES: s1c(nnc1NC(=O)NCCc1nc2c(o1)cccc2)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H13N5O2S2/c22-15(19-16-21-20-14(25-16)12-6-3-9-24-12)17-8-7-13-18-10-4-1-2-5-11(10)23-13/h1-6,9H,7-8H2,(H2,17,19,21,22)
• InChIKey: LEPLHDSFIRBWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7435653
• LogD (pH = 7.4): 2.7430384
• Log P: 2.743573
• Molar Refractivity: 106.5945 cm^3
• Polarizability: 37.195286 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -4.52
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5