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

• ChemBase ID: 778973
• Molecular Formular: C15H23N5OS2
• Molecular Mass: 353.50602
• Monoisotopic Mass: 353.13440238
• SMILES: c1(NC(=O)N(C(c2nc(cs2)C)C)C)sc(nn1)CCCCC
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C15H23N5OS2/c1-5-6-7-8-12-18-19-14(23-12)17-15(21)20(4)11(3)13-16-10(2)9-22-13/h9,11H,5-8H2,1-4H3,(H,17,19,21)
• InChIKey: FGNXFVYIKPAOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0977983
• LogD (pH = 7.4): 3.0973961
• Log P: 3.097932
• Molar Refractivity: 95.2996 cm^3
• Polarizability: 35.286926 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.29
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7