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

C17H22N4O3 — CID 752372

IUPACethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C17H22N4O3/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-16(19-24-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeySNDJOPGWQLFXKK-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.32
Rot. Bonds4

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

ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 752372) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID752372
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C17H22N4O3/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-16(19-24-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeySNDJOPGWQLFXKK-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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate (CID 752372) is ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1.
What is the InChIKey of ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SNDJOPGWQLFXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-16(19-24-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-(4-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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 752372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).