3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one

C12H16N4O2 — CID 136966625

IUPAC3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
SMILESCC(C)NCCc1nnc(-c2c[nH]ccc2=O)o1
InChIInChI=1S/C12H16N4O2/c1-8(2)14-6-4-11-15-16-12(18-11)9-7-13-5-3-10(9)17/h3,5,7-8,14H,4,6H2,1-2H3,(H,13,17)
InChIKeyYCIOGZGINVXXJX-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.97
Rot. Bonds5

About 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one

3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one (PubChem CID 136966625) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
PubChem CID136966625
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
SMILESCC(C)NCCc1nnc(-c2c[nH]ccc2=O)o1
InChIInChI=1S/C12H16N4O2/c1-8(2)14-6-4-11-15-16-12(18-11)9-7-13-5-3-10(9)17/h3,5,7-8,14H,4,6H2,1-2H3,(H,13,17)
InChIKeyYCIOGZGINVXXJX-UHFFFAOYSA-N
XLogP0.97
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[2-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
CID 136812739
5-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 136710837
N-[2-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 55044443
N-[2-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164500
N-[2-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164674
3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
CID 136812235
N-[2-[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 81461156
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164161
N-[2-[5-(3,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62163275
3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138908
N-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62163805
3-[5-(2-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 81477223

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one (CID 136966625) is 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one is CC(C)NCCc1nnc(-c2c[nH]ccc2=O)o1.
What is the InChIKey of 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one?
The InChIKey is YCIOGZGINVXXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(2)14-6-4-11-15-16-12(18-11)9-7-13-5-3-10(9)17/h3,5,7-8,14H,4,6H2,1-2H3,(H,13,17).
What are the key properties of 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one?
3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one has a molecular weight of 248.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136966625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).