4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

C14H17N3O3 — CID 136888941

IUPAC4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCC1CCCNC1c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C14H17N3O3/c1-8-3-2-6-15-12(8)14-16-13(17-20-14)9-4-5-10(18)11(19)7-9/h4-5,7-8,12,15,18-19H,2-3,6H2,1H3
InChIKeyNWIWGYRCBHEQMC-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.21
Rot. Bonds2

About 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136888941) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136888941
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCC1CCCNC1c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C14H17N3O3/c1-8-3-2-6-15-12(8)14-16-13(17-20-14)9-4-5-10(18)11(19)7-9/h4-5,7-8,12,15,18-19H,2-3,6H2,1H3
InChIKeyNWIWGYRCBHEQMC-UHFFFAOYSA-N
XLogP2.21
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 136896348
4-[5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888982
5-(3-methylpiperidin-2-yl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 107071090
2-methoxy-4-[5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 136880687
2-fluoro-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136810089
5-(3-methylpiperidin-2-yl)-3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 107070924
3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 107916391
3-(3-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780773
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
CID 136967991
4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888793
3-(furan-3-yl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780947
6-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]naphthalen-2-ol
CID 137054165

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136888941) is 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is CC1CCCNC1c1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is NWIWGYRCBHEQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-3-2-6-15-12(8)14-16-13(17-20-14)9-4-5-10(18)11(19)7-9/h4-5,7-8,12,15,18-19H,2-3,6H2,1H3.
What are the key properties of 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 275.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136888941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).