(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate

C21H21N3O5 — CID 18104014

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
SMILESCOc1ccc(CCC(=O)Nc2ccccc2C(=O)OCc2nnc(C)o2)cc1
InChIInChI=1S/C21H21N3O5/c1-14-23-24-20(29-14)13-28-21(26)17-5-3-4-6-18(17)22-19(25)12-9-15-7-10-16(27-2)11-8-15/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,25)
InChIKeyVSXZDDVXYTYZKO-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.31
Rot. Bonds8

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

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate (PubChem CID 18104014) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
PubChem CID18104014
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
SMILESCOc1ccc(CCC(=O)Nc2ccccc2C(=O)OCc2nnc(C)o2)cc1
InChIInChI=1S/C21H21N3O5/c1-14-23-24-20(29-14)13-28-21(26)17-5-3-4-6-18(17)22-19(25)12-9-15-7-10-16(27-2)11-8-15/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,25)
InChIKeyVSXZDDVXYTYZKO-UHFFFAOYSA-N
XLogP3.31
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 27042248
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 2706279
[2-(3-methylanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 42981329
2-(2-fluorophenoxy)ethyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 18285361
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 42982114
[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl] 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 43033084
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 31438555
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298
methyl 2-[3-(4-ethoxyphenyl)propanoylamino]benzoate
CID 19225981
ethyl 2-[3-(2-methyl-1,3-oxazol-4-yl)propanoylamino]benzoate
CID 110679362
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 42982115
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 46675286

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate (CID 18104014) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate is COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCc2nnc(C)o2)cc1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate?
The InChIKey is VSXZDDVXYTYZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-23-24-20(29-14)13-28-21(26)17-5-3-4-6-18(17)22-19(25)12-9-15-7-10-16(27-2)11-8-15/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,25).
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate has a molecular weight of 395.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate is sourced from PubChem (CID 18104014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).