3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile

C13H16N4O4 — CID 106527760

IUPAC3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCOCCOCCc1noc(Cc2noc(C)c2C#N)n1
InChIInChI=1S/C13H16N4O4/c1-9-10(8-14)11(16-20-9)7-13-15-12(17-21-13)3-4-19-6-5-18-2/h3-7H2,1-2H3
InChIKeyISIBDLPDOUOESL-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.03
Rot. Bonds8

About 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile

3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile (PubChem CID 106527760) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
PubChem CID106527760
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCOCCOCCc1noc(Cc2noc(C)c2C#N)n1
InChIInChI=1S/C13H16N4O4/c1-9-10(8-14)11(16-20-9)7-13-15-12(17-21-13)3-4-19-6-5-18-2/h3-7H2,1-2H3
InChIKeyISIBDLPDOUOESL-UHFFFAOYSA-N
XLogP1.03
TPSA107.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
CID 106525864
3-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106523603
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106527762
3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106525114
5-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-4-carbonitrile
CID 106527573
3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106524282
4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 102926746
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524226
1-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine
CID 102926870
4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136771141
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 103145886
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylamino]phenol
CID 102926821

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile (CID 106527760) is 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile is COCCOCCc1noc(Cc2noc(C)c2C#N)n1.
What is the InChIKey of 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The InChIKey is ISIBDLPDOUOESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-9-10(8-14)11(16-20-9)7-13-15-12(17-21-13)3-4-19-6-5-18-2/h3-7H2,1-2H3.
What are the key properties of 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile has a molecular weight of 292.30 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 106527760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).