(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate

C21H21N3O4 — CID 46528666

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
SMILESCC(C)c1noc(COC(=O)c2ccccc2NC(=O)Cc2ccccc2)n1
InChIInChI=1S/C21H21N3O4/c1-14(2)20-23-19(28-24-20)13-27-21(26)16-10-6-7-11-17(16)22-18(25)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)
InChIKeyILGIAGBZYKFQEO-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.73
Rot. Bonds7

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate (PubChem CID 46528666) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
PubChem CID46528666
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
SMILESCC(C)c1noc(COC(=O)c2ccccc2NC(=O)Cc2ccccc2)n1
InChIInChI=1S/C21H21N3O4/c1-14(2)20-23-19(28-24-20)13-27-21(26)16-10-6-7-11-17(16)22-18(25)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)
InChIKeyILGIAGBZYKFQEO-UHFFFAOYSA-N
XLogP3.73
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate 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

(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55540086
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30591354
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
CID 46528753
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
CID 30393854
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 7428538
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 55941958
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
CID 55539427
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
CID 16611330
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(2-phenylacetyl)amino]benzoate
CID 8809666
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 30591293
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55539936
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate (CID 46528666) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate is CC(C)c1noc(COC(=O)c2ccccc2NC(=O)Cc2ccccc2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate?
The InChIKey is ILGIAGBZYKFQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(2)20-23-19(28-24-20)13-27-21(26)16-10-6-7-11-17(16)22-18(25)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25).
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 46528666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).