[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C22H17N3O6 — CID 2682298

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)no1
InChIInChI=1S/C22H17N3O6/c1-13-9-18(24-31-13)23-19(26)12-30-22(29)15-6-4-5-14(10-15)11-25-20(27)16-7-2-3-8-17(16)21(25)28/h2-10H,11-12H2,1H3,(H,23,24,26)
InChIKeyNVZGWTRUYQMKDL-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.57
Rot. Bonds6

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 2682298) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID2682298
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)no1
InChIInChI=1S/C22H17N3O6/c1-13-9-18(24-31-13)23-19(26)12-30-22(29)15-6-4-5-14(10-15)11-25-20(27)16-7-2-3-8-17(16)21(25)28/h2-10H,11-12H2,1H3,(H,23,24,26)
InChIKeyNVZGWTRUYQMKDL-UHFFFAOYSA-N
XLogP2.57
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489583
[2-(tert-butylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682335
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7563108
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55468463
[2-(dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7550596
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55328105
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
CID 7790670
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46796275
[2-(4-bromophenyl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 4680222
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682381
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 41094033

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 2682298) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is Cc1cc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is NVZGWTRUYQMKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-13-9-18(24-31-13)23-19(26)12-30-22(29)15-6-4-5-14(10-15)11-25-20(27)16-7-2-3-8-17(16)21(25)28/h2-10H,11-12H2,1H3,(H,23,24,26).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 419.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 2682298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).