3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate

C21H23FN4O5S — CID 55487977

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCCCc2nc(-c3cccnc3)no2)c1
InChIInChI=1S/C21H23FN4O5S/c1-3-26(4-2)32(28,29)16-9-10-18(22)17(13-16)21(27)30-12-6-8-19-24-20(25-31-19)15-7-5-11-23-14-15/h5,7,9-11,13-14H,3-4,6,8,12H2,1-2H3
InChIKeyYLJMWCGNLAHPNR-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.09
Rot. Bonds10

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 55487977) has the molecular formula C21H23FN4O5S and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID55487977
Molecular FormulaC21H23FN4O5S
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCCCc2nc(-c3cccnc3)no2)c1
InChIInChI=1S/C21H23FN4O5S/c1-3-26(4-2)32(28,29)16-9-10-18(22)17(13-16)21(27)30-12-6-8-19-24-20(25-31-19)15-7-5-11-23-14-15/h5,7,9-11,13-14H,3-4,6,8,12H2,1-2H3
InChIKeyYLJMWCGNLAHPNR-UHFFFAOYSA-N
XLogP3.09
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-chloro-5-methylsulfonylbenzoate
CID 55488895
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55567775
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55568421
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512416
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-chloro-2-hydroxybenzoate
CID 55569305
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 30026975
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55487816
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55488292
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55488811
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 55568729
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate
CID 55569469

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 55487977) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCCCc2nc(-c3cccnc3)no2)c1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is YLJMWCGNLAHPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5S/c1-3-26(4-2)32(28,29)16-9-10-18(22)17(13-16)21(27)30-12-6-8-19-24-20(25-31-19)15-7-5-11-23-14-15/h5,7,9-11,13-14H,3-4,6,8,12H2,1-2H3.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 462.50 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 55487977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).