1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C13H15N3O2 — CID 63344251

IUPAC1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(Cc2cccnc2)no1
InChIInChI=1S/C13H15N3O2/c1-2-4-11(17)8-13-15-12(16-18-13)7-10-5-3-6-14-9-10/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyZDLLDKRWIZISCI-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.97
Rot. Bonds6

About 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63344251) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63344251
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(Cc2cccnc2)no1
InChIInChI=1S/C13H15N3O2/c1-2-4-11(17)8-13-15-12(16-18-13)7-10-5-3-6-14-9-10/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyZDLLDKRWIZISCI-UHFFFAOYSA-N
XLogP1.97
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344252
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
2-[[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740840
5-(2-chloroethyl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 62551885
N-propyl-1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352276
ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474835
2-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500486
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62552583
1-methoxy-N-propyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63352401
N-methyl-4-(3-propyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 87010762
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63344251) is 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCCC(=O)Cc1nc(Cc2cccnc2)no1.
What is the InChIKey of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is ZDLLDKRWIZISCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-4-11(17)8-13-15-12(16-18-13)7-10-5-3-6-14-9-10/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 245.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63344251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).