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

• ChemBase ID: 531249
• Molecular Formular: C14H15N5OS3
• Molecular Mass: 365.4968
• Monoisotopic Mass: 365.04387313
• SMILES: s1c(nnc1NC(=O)NCCc1nc(c(s1)C)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H15N5OS3/c1-8-9(2)22-11(16-8)5-6-15-13(20)17-14-19-18-12(23-14)10-4-3-7-21-10/h3-4,7H,5-6H2,1-2H3,(H2,15,17,19,20)
• InChIKey: QLCUVIVQGIEBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.831801
• LogD (pH = 7.4): 2.832428
• Log P: 2.832977
• Molar Refractivity: 104.7856 cm^3
• Polarizability: 35.06937 Å^3
• Polar Surface Area: 79.8 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: 3.08
• LOG S: -4.5
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5