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

C16H20N4O3 — CID 752357

IUPACethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C16H20N4O3/c1-2-22-16(21)20-10-8-19(9-11-20)12-14-17-15(18-23-14)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyYZOPPHDBIVYYMT-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.01
Rot. Bonds4

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

ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 752357) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID752357
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C16H20N4O3/c1-2-22-16(21)20-10-8-19(9-11-20)12-14-17-15(18-23-14)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyYZOPPHDBIVYYMT-UHFFFAOYSA-N
XLogP2.01
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate (CID 752357) is ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is YZOPPHDBIVYYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-22-16(21)20-10-8-19(9-11-20)12-14-17-15(18-23-14)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 752357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).