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

• ChemBase ID: 568820
• Molecular Formular: C15H18FN5O2S
• Molecular Mass: 351.3991232
• Monoisotopic Mass: 351.11652406
• SMILES: s1c(nnc1CCCNC(=O)CCNC(=O)c1c(F)cccc1)N
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H18FN5O2S/c16-11-5-2-1-4-10(11)14(23)19-9-7-12(22)18-8-3-6-13-20-21-15(17)24-13/h1-2,4-5H,3,6-9H2,(H2,17,21)(H,18,22)(H,19,23)
• InChIKey: VSPXKURZIUNTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-[(2-fluorophenyl)formamido]propanamide
• Synonyms: N-(3-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}-3-oxopropyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177763
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2756732
• LogD (pH = 7.4): 0.27567655
• Log P: 0.27567726
• Molar Refractivity: 90.6513 cm^3
• Polarizability: 32.89156 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: -0.07
• LOG S: -3.01
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8