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'}

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Related Compounds

N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
2-benzylsulfanyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetamide
CID 7594665
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 40751589
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795374
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 9345947
N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795633
N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 35533186
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 8605332
benzyl-methyl-[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]azanium
CID 9346071

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).