1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C12H16N4O — CID 62552583

IUPAC1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(Cc2cccnc2)no1
InChIInChI=1S/C12H16N4O/c1-2-4-10(13)12-15-11(16-17-12)7-9-5-3-6-14-8-9/h3,5-6,8,10H,2,4,7,13H2,1H3
InChIKeyHOIMPSQORGJSOB-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.86
Rot. Bonds5

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

1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 62552583) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID62552583
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(Cc2cccnc2)no1
InChIInChI=1S/C12H16N4O/c1-2-4-10(13)12-15-11(16-17-12)7-9-5-3-6-14-8-9/h3,5-6,8,10H,2,4,7,13H2,1H3
InChIKeyHOIMPSQORGJSOB-UHFFFAOYSA-N
XLogP1.86
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565463
ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474835
N-ethyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62853169
2-phenyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62884718
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 61219332
1-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43670386
2-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500486
(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine
CID 162529572
2-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 107565558
N-propyl-1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352276
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344251
(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880736

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 62552583) is 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCCC(N)c1nc(Cc2cccnc2)no1.
What is the InChIKey of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is HOIMPSQORGJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-4-10(13)12-15-11(16-17-12)7-9-5-3-6-14-8-9/h3,5-6,8,10H,2,4,7,13H2,1H3.
What are the key properties of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 232.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 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]butan-1-amine is sourced from PubChem (CID 62552583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).