N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-pentanamidobenzamide

• ChemBase ID: 833356
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: s1c(nnc1CCNC(=O)c1ccc(NC(=O)CCCC)cc1)N
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H21N5O2S/c1-2-3-4-13(22)19-12-7-5-11(6-8-12)15(23)18-10-9-14-20-21-16(17)24-14/h5-8H,2-4,9-10H2,1H3,(H2,17,21)(H,18,23)(H,19,22)
• InChIKey: ZOSFKKYXEHLPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-pentanamidobenzamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-pentanamidobenzamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5399641
• LogD (pH = 7.4): 1.5399678
• Log P: 1.5399681
• Molar Refractivity: 96.8689 cm^3
• Polarizability: 34.947746 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.11
• LOG S: -2.68
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8