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

C14H25N3O2 — CID 116740654

IUPAC5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole
SMILESCCOC(C)(CC)c1noc(C2CCCCCN2)n1
InChIInChI=1S/C14H25N3O2/c1-4-14(3,18-5-2)13-16-12(19-17-13)11-9-7-6-8-10-15-11/h11,15H,4-10H2,1-3H3
InChIKeySJVILFAOQOOVDY-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.94
Rot. Bonds5

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

5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole (PubChem CID 116740654) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole
PubChem CID116740654
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole
SMILESCCOC(C)(CC)c1noc(C2CCCCCN2)n1
InChIInChI=1S/C14H25N3O2/c1-4-14(3,18-5-2)13-16-12(19-17-13)11-9-7-6-8-10-15-11/h11,15H,4-10H2,1-3H3
InChIKeySJVILFAOQOOVDY-UHFFFAOYSA-N
XLogP2.94
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 116740578
3-(3-ethoxypentan-3-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900872
5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole
CID 116704264
3-(ethoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915006
3-(2-ethoxybutan-2-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 116740597
3-(2-phenylpropan-2-yl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 63085351
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
3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
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
3-(2-methoxybutan-2-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 116740470

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole (CID 116740654) is 5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole is CCOC(C)(CC)c1noc(C2CCCCCN2)n1.
What is the InChIKey of 5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole?
The InChIKey is SJVILFAOQOOVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-14(3,18-5-2)13-16-12(19-17-13)11-9-7-6-8-10-15-11/h11,15H,4-10H2,1-3H3.
What are the key properties of 5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole?
5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole has a molecular weight of 267.37 g/mol, XLogP of 2.94, 5 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-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 116740654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).