3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one

C16H26N2O3 — CID 116780534

IUPAC3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCOC(c1noc(C(CC)C(C)=O)n1)C1CCCCC1
InChIInChI=1S/C16H26N2O3/c1-4-13(11(3)19)16-17-15(18-21-16)14(20-5-2)12-9-7-6-8-10-12/h12-14H,4-10H2,1-3H3
InChIKeyAPQUJIQBWUBSEA-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.81
Rot. Bonds7

About 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one

3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 116780534) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID116780534
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCOC(c1noc(C(CC)C(C)=O)n1)C1CCCCC1
InChIInChI=1S/C16H26N2O3/c1-4-13(11(3)19)16-17-15(18-21-16)14(20-5-2)12-9-7-6-8-10-12/h12-14H,4-10H2,1-3H3
InChIKeyAPQUJIQBWUBSEA-UHFFFAOYSA-N
XLogP3.81
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743615
2-amino-1-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 116743620
ethyl 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentanoate
CID 116704961
3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116781474
2-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 116743617
(1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901845
3-[cyclohexyl(ethoxy)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 116743568
[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 116733877
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 80637565
3-[cyclohexyl(ethoxy)methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104912102
3-[cyclohexyl(ethoxy)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104912103
3-[cyclohexyl(ethoxy)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
CID 116743600

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 116780534) is 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is CCOC(c1noc(C(CC)C(C)=O)n1)C1CCCCC1.
What is the InChIKey of 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is APQUJIQBWUBSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-13(11(3)19)16-17-15(18-21-16)14(20-5-2)12-9-7-6-8-10-12/h12-14H,4-10H2,1-3H3.
What are the key properties of 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 294.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 116780534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).