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

C14H17N3O3 — CID 136889000

IUPAC4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCC1(c2nc(-c3ccc(O)c(O)c3)no2)CCNCC1
InChIInChI=1S/C14H17N3O3/c1-14(4-6-15-7-5-14)13-16-12(17-20-13)9-2-3-10(18)11(19)8-9/h2-3,8,15,18-19H,4-7H2,1H3
InChIKeyCTIXBWPTJDYCOY-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.79
Rot. Bonds2

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

4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136889000) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136889000
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCC1(c2nc(-c3ccc(O)c(O)c3)no2)CCNCC1
InChIInChI=1S/C14H17N3O3/c1-14(4-6-15-7-5-14)13-16-12(17-20-13)9-2-3-10(18)11(19)8-9/h2-3,8,15,18-19H,4-7H2,1H3
InChIKeyCTIXBWPTJDYCOY-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136889000) is 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is CC1(c2nc(-c3ccc(O)c(O)c3)no2)CCNCC1.
What is the InChIKey of 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is CTIXBWPTJDYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(4-6-15-7-5-14)13-16-12(17-20-13)9-2-3-10(18)11(19)8-9/h2-3,8,15,18-19H,4-7H2,1H3.
What are the key properties of 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 275.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136889000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).