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

C22H16FN3O4S — CID 55496260

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H16FN3O4S/c1-26(21(27)18-7-4-12-31-18)17-6-3-2-5-16(17)22(28)29-13-19-24-20(30-25-19)14-8-10-15(23)11-9-14/h2-12H,13H2,1H3
InChIKeyOWRFOVDOIVXGQB-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.57
Rot. Bonds6

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

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate (PubChem CID 55496260) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
PubChem CID55496260
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H16FN3O4S/c1-26(21(27)18-7-4-12-31-18)17-6-3-2-5-16(17)22(28)29-13-19-24-20(30-25-19)14-8-10-15(23)11-9-14/h2-12H,13H2,1H3
InChIKeyOWRFOVDOIVXGQB-UHFFFAOYSA-N
XLogP4.57
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 55496878
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate
CID 55449116
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(thiophene-2-carbonylamino)benzoate
CID 55554169
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 55496879
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55999690
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 37326452
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-bromo-1H-indole-3-carboxylate
CID 55449907
2-chloro-N-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 53055755
[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 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55450272
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 46694465
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate
CID 55448997

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate (CID 55496260) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate is CN(C(=O)c1cccs1)c1ccccc1C(=O)OCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?
The InChIKey is OWRFOVDOIVXGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-26(21(27)18-7-4-12-31-18)17-6-3-2-5-16(17)22(28)29-13-19-24-20(30-25-19)14-8-10-15(23)11-9-14/h2-12H,13H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate has a molecular weight of 437.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 55496260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).