5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole

C20H19N3O3 — CID 98359794

IUPAC5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESc1cncc(COc2ccc(-c3noc([C@@H]4C[C@@H]5CC[C@@H]4O5)n3)cc2)c1
InChIInChI=1S/C20H19N3O3/c1-2-13(11-21-9-1)12-24-15-5-3-14(4-6-15)19-22-20(26-23-19)17-10-16-7-8-18(17)25-16/h1-6,9,11,16-18H,7-8,10,12H2/t16-,17+,18-/m0/s1
InChIKeyIXFZOZQIZHKGQH-KSZLIROESA-N
MW349.39 g/mol
LogP3.75
Rot. Bonds5

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

5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 98359794) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID98359794
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESc1cncc(COc2ccc(-c3noc([C@@H]4C[C@@H]5CC[C@@H]4O5)n3)cc2)c1
InChIInChI=1S/C20H19N3O3/c1-2-13(11-21-9-1)12-24-15-5-3-14(4-6-15)19-22-20(26-23-19)17-10-16-7-8-18(17)25-16/h1-6,9,11,16-18H,7-8,10,12H2/t16-,17+,18-/m0/s1
InChIKeyIXFZOZQIZHKGQH-KSZLIROESA-N
XLogP3.75
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98787255
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 98359796
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
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 129377806
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
3-[3-(pyridin-3-ylmethoxy)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840442
5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 138044059
5-cyclopropyl-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851402
N-[2-[3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide
CID 120839869
(2R,3R)-3-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 99791750
5-[(2S,4S)-2-methylpiperidin-4-yl]-3-[4-(phenoxymethyl)phenyl]-1,2,4-oxadiazole
CID 120839428
5-[(1R,2S)-2-methylcyclopropyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 100676956

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole (CID 98359794) is 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole is c1cncc(COc2ccc(-c3noc([C@@H]4C[C@@H]5CC[C@@H]4O5)n3)cc2)c1.
What is the InChIKey of 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is IXFZOZQIZHKGQH-KSZLIROESA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-13(11-21-9-1)12-24-15-5-3-14(4-6-15)19-22-20(26-23-19)17-10-16-7-8-18(17)25-16/h1-6,9,11,16-18H,7-8,10,12H2/t16-,17+,18-/m0/s1.
What are the key properties of 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 349.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 98359794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).