5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole

C12H17N3O2 — CID 64611878

IUPAC5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
SMILESC1NCC1Cc1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C12H17N3O2/c1-2-10-9(4-8(1)16-10)12-14-11(17-15-12)3-7-5-13-6-7/h7-10,13H,1-6H2
InChIKeyRTCSLTGGWJDHGN-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.87
Rot. Bonds3

About 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole

5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole (PubChem CID 64611878) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
PubChem CID64611878
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
SMILESC1NCC1Cc1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C12H17N3O2/c1-2-10-9(4-8(1)16-10)12-14-11(17-15-12)3-7-5-13-6-7/h7-10,13H,1-6H2
InChIKeyRTCSLTGGWJDHGN-UHFFFAOYSA-N
XLogP0.87
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79200548
(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912307
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
2-[5-(azetidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 79077939
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798498
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540138
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525179
5-(azetidin-3-ylmethyl)-3-(1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 79971460
5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 176515488
5-(3-methylpiperidin-2-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 107070929
5-(2-fluorospiro[3.3]heptan-6-yl)-3-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
CID 146150034
3-cycloheptyl-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96839705

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole (CID 64611878) is 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole is C1NCC1Cc1nc(C2CC3CCC2O3)no1.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole?
The InChIKey is RTCSLTGGWJDHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-10-9(4-8(1)16-10)12-14-11(17-15-12)3-7-5-13-6-7/h7-10,13H,1-6H2.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole has a molecular weight of 235.29 g/mol, XLogP of 0.87, 3 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-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 64611878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).