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

C17H22N4O3 — CID 2235829

IUPACethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(-c3cccc(C)c3)no2)CC1
InChIInChI=1S/C17H22N4O3/c1-3-23-17(22)21-9-7-20(8-10-21)12-15-18-16(19-24-15)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyFJWDHQWFOCLKHN-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.32
Rot. Bonds4

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

ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 2235829) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID2235829
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(-c3cccc(C)c3)no2)CC1
InChIInChI=1S/C17H22N4O3/c1-3-23-17(22)21-9-7-20(8-10-21)12-15-18-16(19-24-15)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyFJWDHQWFOCLKHN-UHFFFAOYSA-N
XLogP2.32
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate (CID 2235829) is ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc(-c3cccc(C)c3)no2)CC1.
What is the InChIKey of ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is FJWDHQWFOCLKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-23-17(22)21-9-7-20(8-10-21)12-15-18-16(19-24-15)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2235829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).