3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one

C14H20N2O4 — CID 106473998

IUPAC3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCOC1(c2noc(C3COCCC3=O)n2)CCCCC1
InChIInChI=1S/C14H20N2O4/c1-18-14(6-3-2-4-7-14)13-15-12(20-16-13)10-9-19-8-5-11(10)17/h10H,2-9H2,1H3
InChIKeyIXCPJZLVBAZJLU-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.95
Rot. Bonds3

About 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one

3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 106473998) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID106473998
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCOC1(c2noc(C3COCCC3=O)n2)CCCCC1
InChIInChI=1S/C14H20N2O4/c1-18-14(6-3-2-4-7-14)13-15-12(20-16-13)10-9-19-8-5-11(10)17/h10H,2-9H2,1H3
InChIKeyIXCPJZLVBAZJLU-UHFFFAOYSA-N
XLogP1.95
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 104611970
2-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116780395
3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methyloxan-4-amine
CID 106474680
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)oxan-4-one
CID 106473905
2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 138005493
4-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 116743243
3-(1-methoxycyclopentyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 104609747
3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 104612063
3-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 116743162
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473823
2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 104609675
5-(azepan-2-yl)-3-(1-methoxycyclopentyl)-1,2,4-oxadiazole
CID 104609716

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 106473998) is 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is COC1(c2noc(C3COCCC3=O)n2)CCCCC1.
What is the InChIKey of 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is IXCPJZLVBAZJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-18-14(6-3-2-4-7-14)13-15-12(20-16-13)10-9-19-8-5-11(10)17/h10H,2-9H2,1H3.
What are the key properties of 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 280.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 106473998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).