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

C21H19N3O5S — CID 55536450

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1noc(-c2ccsc2)n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O5S/c1-12(2)9-16(24-19(25)14-5-3-4-6-15(14)20(24)26)21(27)28-10-17-22-18(29-23-17)13-7-8-30-11-13/h3-8,11-12,16H,9-10H2,1-2H3
InChIKeyGNENEGWIUWTBPF-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.55
Rot. Bonds7

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

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 55536450) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID55536450
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1noc(-c2ccsc2)n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O5S/c1-12(2)9-16(24-19(25)14-5-3-4-6-15(14)20(24)26)21(27)28-10-17-22-18(29-23-17)13-7-8-30-11-13/h3-8,11-12,16H,9-10H2,1-2H3
InChIKeyGNENEGWIUWTBPF-UHFFFAOYSA-N
XLogP3.55
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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)-4-methylpentanoate
CID 9408438
1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408417
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
(5-phenyl-1,3-oxazol-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789897
2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 38859277
(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3361942
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
CID 8000624
(2-cyanophenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 8008589
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 55536450) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCc1noc(-c2ccsc2)n1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is GNENEGWIUWTBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-12(2)9-16(24-19(25)14-5-3-4-6-15(14)20(24)26)21(27)28-10-17-22-18(29-23-17)13-7-8-30-11-13/h3-8,11-12,16H,9-10H2,1-2H3.
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 425.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 55536450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).