N-(4-pentanamidophenyl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 366706
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(c(nns1)C(C)C)C(=O)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)c1snnc1C(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-4-5-6-14(22)18-12-7-9-13(10-8-12)19-17(23)16-15(11(2)3)20-21-24-16/h7-11H,4-6H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: WKGSDIGDWZCPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-pentanamidophenyl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: 4-isopropyl-N-(4-pentanamidophenyl)-1,2,3-thiadiazole-5-carboxamide
• Synonyms: 4-isopropyl-N-[4-(pentanoylamino)phenyl]-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9885812
• LogD (pH = 7.4): 3.988406
• Log P: 3.9885836
• Molar Refractivity: 98.1584 cm^3
• Polarizability: 35.763706 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.81
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7