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

C20H25N3O2 — CID 129377806

IUPAC5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESc1cc(CN2CCCCC2)cc(-c2noc([C@@H]3C[C@H]4CC[C@H]3O4)n2)c1
InChIInChI=1S/C20H25N3O2/c1-2-9-23(10-3-1)13-14-5-4-6-15(11-14)19-21-20(25-22-19)17-12-16-7-8-18(17)24-16/h4-6,11,16-18H,1-3,7-10,12-13H2/t16-,17-,18-/m1/s1
InChIKeyRCFGNZPVCJDRMX-KZNAEPCWSA-N
MW339.44 g/mol
LogP3.76
Rot. Bonds4

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

5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 129377806) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID129377806
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESc1cc(CN2CCCCC2)cc(-c2noc([C@@H]3C[C@H]4CC[C@H]3O4)n2)c1
InChIInChI=1S/C20H25N3O2/c1-2-9-23(10-3-1)13-14-5-4-6-15(11-14)19-21-20(25-22-19)17-12-16-7-8-18(17)24-16/h4-6,11,16-18H,1-3,7-10,12-13H2/t16-,17-,18-/m1/s1
InChIKeyRCFGNZPVCJDRMX-KZNAEPCWSA-N
XLogP3.76
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120839306
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98787255
3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 167983506
5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839379
5-(1-cyclohexylbutan-2-yl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 167745043
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98359794
4-[[3-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 120840307
3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120839400
5-[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 127318357
(2S)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 120840399
5-(2-methylpiperidin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839329
1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
CID 166290555

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 129377806) is 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is c1cc(CN2CCCCC2)cc(-c2noc([C@@H]3C[C@H]4CC[C@H]3O4)n2)c1.
What is the InChIKey of 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is RCFGNZPVCJDRMX-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-9-23(10-3-1)13-14-5-4-6-15(11-14)19-21-20(25-22-19)17-12-16-7-8-18(17)24-16/h4-6,11,16-18H,1-3,7-10,12-13H2/t16-,17-,18-/m1/s1.
What are the key properties of 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 339.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 129377806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).