ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate

C22H24N4O3 — CID 53126658

IUPACethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-c3nc(-c4ccc(C)cc4)no3)cn2)CC1
InChIInChI=1S/C22H24N4O3/c1-3-28-22(27)17-10-12-26(13-11-17)19-9-8-18(14-23-19)21-24-20(25-29-21)16-6-4-15(2)5-7-16/h4-9,14,17H,3,10-13H2,1-2H3
InChIKeyGJHWYAYYZHLKIS-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.89
Rot. Bonds5

About ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 53126658) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID53126658
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-c3nc(-c4ccc(C)cc4)no3)cn2)CC1
InChIInChI=1S/C22H24N4O3/c1-3-28-22(27)17-10-12-26(13-11-17)19-9-8-18(14-23-19)21-24-20(25-29-21)16-6-4-15(2)5-7-16/h4-9,14,17H,3,10-13H2,1-2H3
InChIKeyGJHWYAYYZHLKIS-UHFFFAOYSA-N
XLogP3.89
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 53126658) is ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(-c3nc(-c4ccc(C)cc4)no3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is GJHWYAYYZHLKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-28-22(27)17-10-12-26(13-11-17)19-9-8-18(14-23-19)21-24-20(25-29-21)16-6-4-15(2)5-7-16/h4-9,14,17H,3,10-13H2,1-2H3.
What are the key properties of ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 53126658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).