(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C23H21N3O5 — CID 9408438

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O5/c1-14(2)12-18(26-21(27)16-10-6-7-11-17(16)22(26)28)23(29)30-13-19-24-25-20(31-19)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyPSKAHEUAJHIQFJ-SFHVURJKSA-N
MW419.44 g/mol
LogP3.49
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 9408438) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID9408438
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O5/c1-14(2)12-18(26-21(27)16-10-6-7-11-17(16)22(26)28)23(29)30-13-19-24-25-20(31-19)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyPSKAHEUAJHIQFJ-SFHVURJKSA-N
XLogP3.49
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate 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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 52988982
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 41153264
(5-phenyl-1,3-oxazol-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789897
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
CID 78546049
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31858135
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55366551
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866
(2-cyanophenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 8008589
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 55536450
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 9408438) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)C[C@@H](C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is PSKAHEUAJHIQFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14(2)12-18(26-21(27)16-10-6-7-11-17(16)22(26)28)23(29)30-13-19-24-25-20(31-19)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 419.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 9408438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).