3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide

C9H14N4O4 — CID 91834057

IUPAC3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCCOCC(=O)NCc1noc(C(N)=O)n1
InChIInChI=1S/C9H14N4O4/c1-2-3-16-5-7(14)11-4-6-12-9(8(10)15)17-13-6/h2-5H2,1H3,(H2,10,15)(H,11,14)
InChIKeyNEQCXIASBVBQLB-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.79
Rot. Bonds7

About 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 91834057) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID91834057
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCCOCC(=O)NCc1noc(C(N)=O)n1
InChIInChI=1S/C9H14N4O4/c1-2-3-16-5-7(14)11-4-6-12-9(8(10)15)17-13-6/h2-5H2,1H3,(H2,10,15)(H,11,14)
InChIKeyNEQCXIASBVBQLB-UHFFFAOYSA-N
XLogP-0.79
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 91834057) is 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide is CCCOCC(=O)NCc1noc(C(N)=O)n1.
What is the InChIKey of 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NEQCXIASBVBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-2-3-16-5-7(14)11-4-6-12-9(8(10)15)17-13-6/h2-5H2,1H3,(H2,10,15)(H,11,14).
What are the key properties of 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 242.23 g/mol, XLogP of -0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-propoxyacetyl)amino]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 91834057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).