[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C21H17N3O5 — CID 9418213

IUPAC[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(-c2nnc([C@H](C)OC(=O)CN3C(=O)c4ccccc4C3=O)o2)cc1
InChIInChI=1S/C21H17N3O5/c1-12-7-9-14(10-8-12)19-23-22-18(29-19)13(2)28-17(25)11-24-20(26)15-5-3-4-6-16(15)21(24)27/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyQNIQZYFYYYEOPN-ZDUSSCGKSA-N
MW391.38 g/mol
LogP2.95
Rot. Bonds5

About [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 9418213) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID9418213
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(-c2nnc([C@H](C)OC(=O)CN3C(=O)c4ccccc4C3=O)o2)cc1
InChIInChI=1S/C21H17N3O5/c1-12-7-9-14(10-8-12)19-23-22-18(29-19)13(2)28-17(25)11-24-20(26)15-5-3-4-6-16(15)21(24)27/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyQNIQZYFYYYEOPN-ZDUSSCGKSA-N
XLogP2.95
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8603326
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55389999
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543531
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 8601054
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835962
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55391549
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-benzamidoacetate
CID 9412822
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8955052
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8654011
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate
CID 8600904
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(2,4-dichlorophenyl)acetate
CID 46824122
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 55392327

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 9418213) is [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1ccc(-c2nnc([C@H](C)OC(=O)CN3C(=O)c4ccccc4C3=O)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is QNIQZYFYYYEOPN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-12-7-9-14(10-8-12)19-23-22-18(29-19)13(2)28-17(25)11-24-20(26)15-5-3-4-6-16(15)21(24)27/h3-10,13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 391.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 9418213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).