[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate

C21H21N3O6S — CID 2450914

IUPAC[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1ccccc1NC(=O)Cc1noc(COC(=O)c2ccc(SC)cc2OC)n1
InChIInChI=1S/C21H21N3O6S/c1-27-16-7-5-4-6-15(16)22-19(25)11-18-23-20(30-24-18)12-29-21(26)14-9-8-13(31-3)10-17(14)28-2/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyFFCMFZSINFMDNE-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.35
Rot. Bonds9

About [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2450914) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2450914
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1ccccc1NC(=O)Cc1noc(COC(=O)c2ccc(SC)cc2OC)n1
InChIInChI=1S/C21H21N3O6S/c1-27-16-7-5-4-6-15(16)22-19(25)11-18-23-20(30-24-18)12-29-21(26)14-9-8-13(31-3)10-17(14)28-2/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyFFCMFZSINFMDNE-UHFFFAOYSA-N
XLogP3.35
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Related Compounds

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578280
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 27535184
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methylbutanoate
CID 46519923
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate
CID 43043772
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30125309
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42978704
2-[5-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 27010848
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 30507124
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 30180519
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55540086
2-[5-(azepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 27100650
2-[5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 2497203

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate (CID 2450914) is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate is COc1ccccc1NC(=O)Cc1noc(COC(=O)c2ccc(SC)cc2OC)n1.
What is the InChIKey of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is FFCMFZSINFMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-27-16-7-5-4-6-15(16)22-19(25)11-18-23-20(30-24-18)12-29-21(26)14-9-8-13(31-3)10-17(14)28-2/h4-10H,11-12H2,1-3H3,(H,22,25).
What are the key properties of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 443.48 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2450914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).