N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C11H16N5O3S+ — CID 53295881

IUPACN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCOCC[n+]1cc(NC(=O)CSc2nccn2C)on1
InChIInChI=1S/C11H15N5O3S/c1-15-4-3-12-11(15)20-8-9(17)13-10-7-16(14-19-10)5-6-18-2/h3-4,7H,5-6,8H2,1-2H3/p+1
InChIKeyGKPJZELZLICVSU-UHFFFAOYSA-O
MW298.35 g/mol
LogP0.07
Rot. Bonds7

About N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 53295881) has the molecular formula C11H16N5O3S+ and a molecular weight of 298.35 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID53295881
Molecular FormulaC11H16N5O3S+
Molecular Weight298.35 g/mol
Exact Mass298.10
IUPAC NameN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCOCC[n+]1cc(NC(=O)CSc2nccn2C)on1
InChIInChI=1S/C11H15N5O3S/c1-15-4-3-12-11(15)20-8-9(17)13-10-7-16(14-19-10)5-6-18-2/h3-4,7H,5-6,8H2,1-2H3/p+1
InChIKeyGKPJZELZLICVSU-UHFFFAOYSA-O
XLogP0.07
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 53295881) is N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is COCC[n+]1cc(NC(=O)CSc2nccn2C)on1.
What is the InChIKey of N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is GKPJZELZLICVSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N5O3S/c1-15-4-3-12-11(15)20-8-9(17)13-10-7-16(14-19-10)5-6-18-2/h3-4,7H,5-6,8H2,1-2H3/p+1.
What are the key properties of N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 298.35 g/mol, XLogP of 0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 53295881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).