5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole

C16H27N3O2 — CID 116742954

IUPAC5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
SMILESCCOC1(c2noc(CC3CNC3)n2)CCC(C)(C)CC1
InChIInChI=1S/C16H27N3O2/c1-4-20-16(7-5-15(2,3)6-8-16)14-18-13(21-19-14)9-12-10-17-11-12/h12,17H,4-11H2,1-3H3
InChIKeyZXPOEZUXXPZFRI-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.66
Rot. Bonds5

About 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole

5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole (PubChem CID 116742954) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
PubChem CID116742954
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
SMILESCCOC1(c2noc(CC3CNC3)n2)CCC(C)(C)CC1
InChIInChI=1S/C16H27N3O2/c1-4-20-16(7-5-15(2,3)6-8-16)14-18-13(21-19-14)9-12-10-17-11-12/h12,17H,4-11H2,1-3H3
InChIKeyZXPOEZUXXPZFRI-UHFFFAOYSA-N
XLogP2.66
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethoxycyclopentyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 116741349
3-(1-ethoxycyclopentyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 116741386
3-(4-ethoxyoxan-4-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 116742254
5-(azetidin-3-ylmethyl)-3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazole
CID 116742421
2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742983
5-(azetidin-3-ylmethyl)-3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazole
CID 116742701
4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106527106
5-(azetidin-3-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
CID 80690666
1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 116742976
(1R)-1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915562
2-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116742957
2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 116779644

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole (CID 116742954) is 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole is CCOC1(c2noc(CC3CNC3)n2)CCC(C)(C)CC1.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole?
The InChIKey is ZXPOEZUXXPZFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-20-16(7-5-15(2,3)6-8-16)14-18-13(21-19-14)9-12-10-17-11-12/h12,17H,4-11H2,1-3H3.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole has a molecular weight of 293.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole is sourced from PubChem (CID 116742954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).