3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C20H28N4O4 — CID 177365442

IUPAC3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(OCCCCN3CCCC4(CCOCC4)C3)cn2)no1
InChIInChI=1S/C20H28N4O4/c25-19-22-18(23-28-19)17-5-4-16(14-21-17)27-11-2-1-9-24-10-3-6-20(15-24)7-12-26-13-8-20/h4-5,14H,1-3,6-13,15H2,(H,22,23,25)
InChIKeyQMZSDZGQIVGKIX-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.48
Rot. Bonds7

About 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177365442) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177365442
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(OCCCCN3CCCC4(CCOCC4)C3)cn2)no1
InChIInChI=1S/C20H28N4O4/c25-19-22-18(23-28-19)17-5-4-16(14-21-17)27-11-2-1-9-24-10-3-6-20(15-24)7-12-26-13-8-20/h4-5,14H,1-3,6-13,15H2,(H,22,23,25)
InChIKeyQMZSDZGQIVGKIX-UHFFFAOYSA-N
XLogP2.48
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 177365359
3-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
CID 177365517
3-[5-(4-piperazin-1-ylbutoxy)-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 177365390
3-[5-[2-(azepan-1-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 177365487
3-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 177365479
3-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
CID 177365440
3-[5-[2-(1,3-dihydroisoindol-2-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 177365457
3-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 177365451
3-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 177365431
4-[3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)phenoxy]propyl]morpholine
CID 74230951
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
4-[3-[(6-bromo-3-pyridinyl)oxy]propyl]morpholine
CID 169006400

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 177365442) is 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(OCCCCN3CCCC4(CCOCC4)C3)cn2)no1.
What is the InChIKey of 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QMZSDZGQIVGKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c25-19-22-18(23-28-19)17-5-4-16(14-21-17)27-11-2-1-9-24-10-3-6-20(15-24)7-12-26-13-8-20/h4-5,14H,1-3,6-13,15H2,(H,22,23,25).
What are the key properties of 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 388.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(9-oxa-2-azaspiro[5.5]undecan-2-yl)butoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177365442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).