5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole

C15H27N3O2 — CID 116704264

IUPAC5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole
SMILESCCOC(c1noc(C2CCCCCN2)n1)C(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-5-19-12(15(2,3)4)13-17-14(20-18-13)11-9-7-6-8-10-16-11/h11-12,16H,5-10H2,1-4H3
InChIKeyUVEPJIBGXJROFM-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.40
Rot. Bonds4

About 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole

5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole (PubChem CID 116704264) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole
PubChem CID116704264
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole
SMILESCCOC(c1noc(C2CCCCCN2)n1)C(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-5-19-12(15(2,3)4)13-17-14(20-18-13)11-9-7-6-8-10-16-11/h11-12,16H,5-10H2,1-4H3
InChIKeyUVEPJIBGXJROFM-UHFFFAOYSA-N
XLogP3.40
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethoxy-2-methylpropyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 116703281
3-[cyclohexyl(ethoxy)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 116743568
3-(1-ethoxyethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103832351
3-(1-methoxypropyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 116701833
3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743668
5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole
CID 116740654
3-(1-methoxy-2-methylpropyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900856
3-(ethoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915006
3-(1-ethoxycycloheptyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915192
3-(1-ethoxycyclohexyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915174
5-(azocan-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 114239831
5-(azepan-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 116808240

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole (CID 116704264) is 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole is CCOC(c1noc(C2CCCCCN2)n1)C(C)(C)C.
What is the InChIKey of 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole?
The InChIKey is UVEPJIBGXJROFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-5-19-12(15(2,3)4)13-17-14(20-18-13)11-9-7-6-8-10-16-11/h11-12,16H,5-10H2,1-4H3.
What are the key properties of 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole?
5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole has a molecular weight of 281.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 116704264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).