3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C12H16N4O3 — CID 177365430

IUPAC3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCN(C)CCCOc1ccc(-c2noc(=O)[nH]2)nc1
InChIInChI=1S/C12H16N4O3/c1-16(2)6-3-7-18-9-4-5-10(13-8-9)11-14-12(17)19-15-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,15,17)
InChIKeyHULJLJVWMIUELV-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.76
Rot. Bonds6

About 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177365430) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177365430
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCN(C)CCCOc1ccc(-c2noc(=O)[nH]2)nc1
InChIInChI=1S/C12H16N4O3/c1-16(2)6-3-7-18-9-4-5-10(13-8-9)11-14-12(17)19-15-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,15,17)
InChIKeyHULJLJVWMIUELV-UHFFFAOYSA-N
XLogP0.76
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 177365430) is 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is CN(C)CCCOc1ccc(-c2noc(=O)[nH]2)nc1.
What is the InChIKey of 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HULJLJVWMIUELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-16(2)6-3-7-18-9-4-5-10(13-8-9)11-14-12(17)19-15-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,15,17).
What are the key properties of 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 264.28 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177365430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).