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

C20H17N3O5S — CID 55355936

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1nc(-c2cccs2)no1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N3O5S/c1-11(2)16(23-18(24)12-6-3-4-7-13(12)19(23)25)20(26)27-10-15-21-17(22-28-15)14-8-5-9-29-14/h3-9,11,16H,10H2,1-2H3
InChIKeyFINLXEAYZKISLY-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.16
Rot. Bonds6

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

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 55355936) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID55355936
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1nc(-c2cccs2)no1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N3O5S/c1-11(2)16(23-18(24)12-6-3-4-7-13(12)19(23)25)20(26)27-10-15-21-17(22-28-15)14-8-5-9-29-14/h3-9,11,16H,10H2,1-2H3
InChIKeyFINLXEAYZKISLY-UHFFFAOYSA-N
XLogP3.16
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.16
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

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944378
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophene-2-carbonylamino)propanoate
CID 55484421
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788877
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 18283107
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 43358218
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113
[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-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2-hydroxybenzoate
CID 18171316

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 55355936) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)C(C(=O)OCc1nc(-c2cccs2)no1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is FINLXEAYZKISLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-11(2)16(23-18(24)12-6-3-4-7-13(12)19(23)25)20(26)27-10-15-21-17(22-28-15)14-8-5-9-29-14/h3-9,11,16H,10H2,1-2H3.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 411.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 55355936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).