[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate

C17H14FN3O3 — CID 55449116

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H14FN3O3/c1-19-14-5-3-2-4-13(14)17(22)23-10-15-20-16(24-21-15)11-6-8-12(18)9-7-11/h2-9,19H,10H2,1H3
InChIKeyNCLHSUSXSYYQBL-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.27
Rot. Bonds5

About [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate (PubChem CID 55449116) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate
PubChem CID55449116
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H14FN3O3/c1-19-14-5-3-2-4-13(14)17(22)23-10-15-20-16(24-21-15)11-6-8-12(18)9-7-11/h2-9,19H,10H2,1H3
InChIKeyNCLHSUSXSYYQBL-UHFFFAOYSA-N
XLogP3.27
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 55496260
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55934685
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55999690
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-bromo-1H-indole-3-carboxylate
CID 55449907
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55450272
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55935692
methyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 38901917
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
CID 16611330
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(thiophene-2-carbonylamino)benzoate
CID 55554169
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18080618
2-chloro-N-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 53055755

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate (CID 55449116) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate?
The InChIKey is NCLHSUSXSYYQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-19-14-5-3-2-4-13(14)17(22)23-10-15-20-16(24-21-15)11-6-8-12(18)9-7-11/h2-9,19H,10H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate has a molecular weight of 327.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate is sourced from PubChem (CID 55449116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).