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

C13H21N3O — CID 166141411

IUPAC5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC1(c2noc(C3CC3(C)C)n2)CCNCC1
InChIInChI=1S/C13H21N3O/c1-12(2)8-9(12)10-15-11(16-17-10)13(3)4-6-14-7-5-13/h9,14H,4-8H2,1-3H3
InChIKeyBRQTXDSIMNBQRA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.22
Rot. Bonds2

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

5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 166141411) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID166141411
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC1(c2noc(C3CC3(C)C)n2)CCNCC1
InChIInChI=1S/C13H21N3O/c1-12(2)8-9(12)10-15-11(16-17-10)13(3)4-6-14-7-5-13/h9,14H,4-8H2,1-3H3
InChIKeyBRQTXDSIMNBQRA-UHFFFAOYSA-N
XLogP2.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole (CID 166141411) is 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole is CC1(c2noc(C3CC3(C)C)n2)CCNCC1.
What is the InChIKey of 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is BRQTXDSIMNBQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-12(2)8-9(12)10-15-11(16-17-10)13(3)4-6-14-7-5-13/h9,14H,4-8H2,1-3H3.
What are the key properties of 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole?
5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 235.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 166141411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).