4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

C14H17N3O3 — CID 167769826

IUPAC4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCCc1noc(C)c1-c1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C14H17N3O3/c1-3-11-12(8(2)19-16-11)13-15-14(20-17-13)9-4-6-10(18)7-5-9/h9H,3-7H2,1-2H3
InChIKeyPVXQALLCLSIROD-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.82
Rot. Bonds3

About 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 167769826) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID167769826
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCCc1noc(C)c1-c1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C14H17N3O3/c1-3-11-12(8(2)19-16-11)13-15-14(20-17-13)9-4-6-10(18)7-5-9/h9H,3-7H2,1-2H3
InChIKeyPVXQALLCLSIROD-UHFFFAOYSA-N
XLogP2.82
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 167769826) is 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is CCc1noc(C)c1-c1noc(C2CCC(=O)CC2)n1.
What is the InChIKey of 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is PVXQALLCLSIROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-11-12(8(2)19-16-11)13-15-14(20-17-13)9-4-6-10(18)7-5-9/h9H,3-7H2,1-2H3.
What are the key properties of 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 275.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 167769826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).