[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate

C16H11ClN4O4 — CID 8017512

IUPAC[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H11ClN4O4/c17-12-7-6-11(8-18-12)15(23)24-9-13(22)19-16-21-20-14(25-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21,22)
InChIKeyFJJGOADEOFRLSW-UHFFFAOYSA-N
MW358.74 g/mol
LogP2.58
Rot. Bonds5

About [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8017512) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate
PubChem CID8017512
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H11ClN4O4/c17-12-7-6-11(8-18-12)15(23)24-9-13(22)19-16-21-20-14(25-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21,22)
InChIKeyFJJGOADEOFRLSW-UHFFFAOYSA-N
XLogP2.58
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate (CID 8017512) is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is FJJGOADEOFRLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c17-12-7-6-11(8-18-12)15(23)24-9-13(22)19-16-21-20-14(25-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21,22).
What are the key properties of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 358.74 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).