5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole

C13H20N2O3 — CID 100676834

IUPAC5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole
SMILESC1CC[C@@H](Cc2noc(C3CCOCC3)n2)OC1
InChIInChI=1S/C13H20N2O3/c1-2-6-17-11(3-1)9-12-14-13(18-15-12)10-4-7-16-8-5-10/h10-11H,1-9H2/t11-/m0/s1
InChIKeyGJVPMJUMTQESET-NSHDSACASA-N
MW252.31 g/mol
LogP2.08
Rot. Bonds3

About 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole

5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole (PubChem CID 100676834) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole
PubChem CID100676834
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole
SMILESC1CC[C@@H](Cc2noc(C3CCOCC3)n2)OC1
InChIInChI=1S/C13H20N2O3/c1-2-6-17-11(3-1)9-12-14-13(18-15-12)10-4-7-16-8-5-10/h10-11H,1-9H2/t11-/m0/s1
InChIKeyGJVPMJUMTQESET-NSHDSACASA-N
XLogP2.08
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 113391173
3-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474214
4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 113391148
3-(oxolan-2-ylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832525
5-(oxan-4-yl)-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 86820422
5-(4-ethylpiperidin-2-yl)-3-(oxan-2-ylmethyl)-1,2,4-oxadiazole
CID 114429992
1-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115077121
cis-(1R,2S)-2-methyl-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclohexan-1-amine
CID 99716030
N-methyl-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63347343
1-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 113391171
5-cyclopropyl-3-(cyclopropylmethyl)-1,2,4-oxadiazole
CID 130718798
5-(oxan-2-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 119163349

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole (CID 100676834) is 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole is C1CC[C@@H](Cc2noc(C3CCOCC3)n2)OC1.
What is the InChIKey of 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is GJVPMJUMTQESET-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-6-17-11(3-1)9-12-14-13(18-15-12)10-4-7-16-8-5-10/h10-11H,1-9H2/t11-/m0/s1.
What are the key properties of 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole?
5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 252.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-3-[[(2S)-oxan-2-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 100676834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).