3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one

C14H17N3O2 — CID 146087791

IUPAC3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(CN3CCCCC3)c2)no1
InChIInChI=1S/C14H17N3O2/c18-14-15-13(16-19-14)12-6-4-5-11(9-12)10-17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2,(H,15,16,18)
InChIKeyHYTTYMOIRXZSOR-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.02
Rot. Bonds3

About 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 146087791) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID146087791
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(CN3CCCCC3)c2)no1
InChIInChI=1S/C14H17N3O2/c18-14-15-13(16-19-14)12-6-4-5-11(9-12)10-17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2,(H,15,16,18)
InChIKeyHYTTYMOIRXZSOR-UHFFFAOYSA-N
XLogP2.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853991
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650
[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905
2-morpholin-4-yl-N-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 146124344
5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402644
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120839306
5-(2-methylpiperidin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839329
3-(azepan-1-ylmethyl)aniline
CID 6484183
3-(1-methylpiperazin-2-yl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120960011
5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
CID 21180339
5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839379

Frequently Asked Questions

What is the IUPAC name of 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 146087791) is 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cccc(CN3CCCCC3)c2)no1.
What is the InChIKey of 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HYTTYMOIRXZSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-14-15-13(16-19-14)12-6-4-5-11(9-12)10-17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2,(H,15,16,18).
What are the key properties of 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 259.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146087791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).