N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C17H15N3O3S — CID 7518835

IUPACN-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(-c2cc(NC(=O)CSc3cccc[n+]3[O-])on2)cc1
InChIInChI=1S/C17H15N3O3S/c1-12-5-7-13(8-6-12)14-10-16(23-19-14)18-15(21)11-24-17-4-2-3-9-20(17)22/h2-10H,11H2,1H3,(H,18,21)
InChIKeyISHLJAAARLHCIL-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.01
Rot. Bonds5

About N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 7518835) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID7518835
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC NameN-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(-c2cc(NC(=O)CSc3cccc[n+]3[O-])on2)cc1
InChIInChI=1S/C17H15N3O3S/c1-12-5-7-13(8-6-12)14-10-16(23-19-14)18-15(21)11-24-17-4-2-3-9-20(17)22/h2-10H,11H2,1H3,(H,18,21)
InChIKeyISHLJAAARLHCIL-UHFFFAOYSA-N
XLogP3.01
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 7518835) is N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is Cc1ccc(-c2cc(NC(=O)CSc3cccc[n+]3[O-])on2)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is ISHLJAAARLHCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-12-5-7-13(8-6-12)14-10-16(23-19-14)18-15(21)11-24-17-4-2-3-9-20(17)22/h2-10H,11H2,1H3,(H,18,21).
What are the key properties of N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 341.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 7518835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).