ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate

C15H14N6O5 — CID 540604

IUPACethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2NOC(C)=O)cc1
InChIInChI=1S/C15H14N6O5/c1-3-24-15(23)9-4-6-10(7-5-9)16-11-12(19-25-8(2)22)18-14-13(17-11)20-26-21-14/h4-7H,3H2,1-2H3,(H,16,17,20)(H,18,19,21)
InChIKeyLTJPTUYCSPCSOM-UHFFFAOYSA-N
MW358.31 g/mol
LogP1.82
Rot. Bonds6

About ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate

ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate (PubChem CID 540604) has the molecular formula C15H14N6O5 and a molecular weight of 358.31 g/mol. Its IUPAC name is ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
PubChem CID540604
Molecular FormulaC15H14N6O5
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Nameethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2NOC(C)=O)cc1
InChIInChI=1S/C15H14N6O5/c1-3-24-15(23)9-4-6-10(7-5-9)16-11-12(19-25-8(2)22)18-14-13(17-11)20-26-21-14/h4-7H,3H2,1-2H3,(H,16,17,20)(H,18,19,21)
InChIKeyLTJPTUYCSPCSOM-UHFFFAOYSA-N
XLogP1.82
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate (CID 540604) is ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc3nonc3nc2NOC(C)=O)cc1.
What is the InChIKey of ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The InChIKey is LTJPTUYCSPCSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O5/c1-3-24-15(23)9-4-6-10(7-5-9)16-11-12(19-25-8(2)22)18-14-13(17-11)20-26-21-14/h4-7H,3H2,1-2H3,(H,16,17,20)(H,18,19,21).
What are the key properties of ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate has a molecular weight of 358.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(acetyloxyamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate is sourced from PubChem (CID 540604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).