dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate

C21H19N3O7 — CID 55390871

IUPACdimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc(-c3noc(C)n3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H19N3O7/c1-12-22-19(24-31-12)13-4-6-17(7-5-13)30-11-18(25)23-16-9-14(20(26)28-2)8-15(10-16)21(27)29-3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyAGQQEFPNEIJVQM-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.64
Rot. Bonds7

About dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55390871) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID55390871
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Namedimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc(-c3noc(C)n3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H19N3O7/c1-12-22-19(24-31-12)13-4-6-17(7-5-13)30-11-18(25)23-16-9-14(20(26)28-2)8-15(10-16)21(27)29-3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyAGQQEFPNEIJVQM-UHFFFAOYSA-N
XLogP2.64
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 51208496
N-(3-acetamidophenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 17443328
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
N-(3-fluoro-4-methylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 51208585
N-(5-chloro-2-fluorophenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 51323285
N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 55390665
N-(4-methoxyphenyl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 25237937
N-(2-chloro-4-fluorophenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 51208532
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 25237944
N-(3,4-dimethylphenyl)-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 25237785
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 55390848
N-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 39866946

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 55390871) is dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COc2ccc(-c3noc(C)n3)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is AGQQEFPNEIJVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-12-22-19(24-31-12)13-4-6-17(7-5-13)30-11-18(25)23-16-9-14(20(26)28-2)8-15(10-16)21(27)29-3/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 425.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55390871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).