5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

C12H16N2O3S — CID 55243059

IUPAC5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(Cc2cccs2)no1
InChIInChI=1S/C12H16N2O3S/c1-3-15-12(16-4-2)11-13-10(14-17-11)8-9-6-5-7-18-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyVTIXMZNQPLYBAW-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.79
Rot. Bonds7

About 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 55243059) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID55243059
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(Cc2cccs2)no1
InChIInChI=1S/C12H16N2O3S/c1-3-15-12(16-4-2)11-13-10(14-17-11)8-9-6-5-7-18-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyVTIXMZNQPLYBAW-UHFFFAOYSA-N
XLogP2.79
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole (CID 55243059) is 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(Cc2cccs2)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is VTIXMZNQPLYBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-15-12(16-4-2)11-13-10(14-17-11)8-9-6-5-7-18-9/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 268.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 55243059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).