5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole

C14H23N3O — CID 114239832

IUPAC5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
SMILESCC1(C)CC1c1noc(C2CCCCCCN2)n1
InChIInChI=1S/C14H23N3O/c1-14(2)9-10(14)12-16-13(18-17-12)11-7-5-3-4-6-8-15-11/h10-11,15H,3-9H2,1-2H3
InChIKeyMKCXYFSQSQHUEV-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.18
Rot. Bonds2

About 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole

5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole (PubChem CID 114239832) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
PubChem CID114239832
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
SMILESCC1(C)CC1c1noc(C2CCCCCCN2)n1
InChIInChI=1S/C14H23N3O/c1-14(2)9-10(14)12-16-13(18-17-12)11-7-5-3-4-6-8-15-11/h10-11,15H,3-9H2,1-2H3
InChIKeyMKCXYFSQSQHUEV-UHFFFAOYSA-N
XLogP3.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
CID 65424042
3-(2-methylcyclopropyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915001
3-cyclobutyl-5-piperidin-2-yl-1,2,4-oxadiazole
CID 64982229
3-(2,2-dimethylcyclopropyl)-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107925074
3-cyclobutyl-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 69188046
3-cyclopentyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93357418
3-(2-methylcyclopropyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900655
5-(azepan-2-yl)-3-(3-ethylcyclopentyl)-1,2,4-oxadiazole
CID 65413684
5-cyclodecyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 123446995
5-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107925124
5-piperidin-2-yl-3-(1-propan-2-ylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 115080796
5-(azepan-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 116808240

Frequently Asked Questions

What is the IUPAC name of 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole (CID 114239832) is 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole is CC1(C)CC1c1noc(C2CCCCCCN2)n1.
What is the InChIKey of 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The InChIKey is MKCXYFSQSQHUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2)9-10(14)12-16-13(18-17-12)11-7-5-3-4-6-8-15-11/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole has a molecular weight of 249.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 114239832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).