1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone

C21H21N3O4 — CID 155559596

IUPAC1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)CC1
InChIInChI=1S/C21H21N3O4/c1-14(25)24-12-10-19(11-13-24)27-18-8-4-15(5-9-18)20-22-21(28-23-20)16-2-6-17(26)7-3-16/h2-9,19,26H,10-13H2,1H3
InChIKeyVZIGJUWTUQTTDX-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.50
Rot. Bonds4

About 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone

1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone (PubChem CID 155559596) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
PubChem CID155559596
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)CC1
InChIInChI=1S/C21H21N3O4/c1-14(25)24-12-10-19(11-13-24)27-18-8-4-15(5-9-18)20-22-21(28-23-20)16-2-6-17(26)7-3-16/h2-9,19,26H,10-13H2,1H3
InChIKeyVZIGJUWTUQTTDX-UHFFFAOYSA-N
XLogP3.50
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone (CID 155559596) is 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone?
The InChIKey is VZIGJUWTUQTTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(25)24-12-10-19(11-13-24)27-18-8-4-15(5-9-18)20-22-21(28-23-20)16-2-6-17(26)7-3-16/h2-9,19,26H,10-13H2,1H3.
What are the key properties of 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone?
1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone has a molecular weight of 379.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 155559596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).