N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-butanamidobenzamide

• ChemBase ID: 786198
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: s1c(nnc1CCCNC(=O)c1cc(NC(=O)CCC)ccc1)N
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H21N5O2S/c1-2-5-13(22)19-12-7-3-6-11(10-12)15(23)18-9-4-8-14-20-21-16(17)24-14/h3,6-7,10H,2,4-5,8-9H2,1H3,(H2,17,21)(H,18,23)(H,19,22)
• InChIKey: LCFVXQJUBPKCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-butanamidobenzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-butanamidobenzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(butyrylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629762
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3840566
• LogD (pH = 7.4): 1.3840604
• Log P: 1.3840607
• Molar Refractivity: 97.0229 cm^3
• Polarizability: 34.947918 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: 0.96
• LOG S: -2.55
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8