1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate

C21H17FN4O3S — CID 55561753

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate
SMILESCc1ccc(-c2noc(C(C)OC(=O)CSc3cnc4ccccc4n3)n2)cc1F
InChIInChI=1S/C21H17FN4O3S/c1-12-7-8-14(9-15(12)22)20-25-21(29-26-20)13(2)28-19(27)11-30-18-10-23-16-5-3-4-6-17(16)24-18/h3-10,13H,11H2,1-2H3
InChIKeyGUNYUDLTMVMTBM-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.52
Rot. Bonds6

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate (PubChem CID 55561753) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate
PubChem CID55561753
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate
SMILESCc1ccc(-c2noc(C(C)OC(=O)CSc3cnc4ccccc4n3)n2)cc1F
InChIInChI=1S/C21H17FN4O3S/c1-12-7-8-14(9-15(12)22)20-25-21(29-26-20)13(2)28-19(27)11-30-18-10-23-16-5-3-4-6-17(16)24-18/h3-10,13H,11H2,1-2H3
InChIKeyGUNYUDLTMVMTBM-UHFFFAOYSA-N
XLogP4.52
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46573945
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
CID 46538254
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55524855
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(difluoromethoxy)benzoate
CID 46544369
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55528067
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563457
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704859
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55561868
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate (CID 55561753) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate is Cc1ccc(-c2noc(C(C)OC(=O)CSc3cnc4ccccc4n3)n2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate?
The InChIKey is GUNYUDLTMVMTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-12-7-8-14(9-15(12)22)20-25-21(29-26-20)13(2)28-19(27)11-30-18-10-23-16-5-3-4-6-17(16)24-18/h3-10,13H,11H2,1-2H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate has a molecular weight of 424.46 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate is sourced from PubChem (CID 55561753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).