N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C11H11N3O3S — CID 47138005

IUPACN-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2cccc[n+]2[O-])on1
InChIInChI=1S/C11H11N3O3S/c1-8-6-10(17-13-8)12-9(15)7-18-11-4-2-3-5-14(11)16/h2-6H,7H2,1H3,(H,12,15)
InChIKeyGKPGXGZZAQDBQS-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.35
Rot. Bonds4

About N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 47138005) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID47138005
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC NameN-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2cccc[n+]2[O-])on1
InChIInChI=1S/C11H11N3O3S/c1-8-6-10(17-13-8)12-9(15)7-18-11-4-2-3-5-14(11)16/h2-6H,7H2,1H3,(H,12,15)
InChIKeyGKPGXGZZAQDBQS-UHFFFAOYSA-N
XLogP1.35
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.35
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-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7518835
N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 40751589
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795374
N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340603
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795633
N-(3-methyl-1,2-oxazol-5-yl)-3-phenylsulfanylpropanamide
CID 45284604
2-(2,3-dihydroxypropylsulfanyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 79682116
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
N-(2,3-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341250

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 47138005) is N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is Cc1cc(NC(=O)CSc2cccc[n+]2[O-])on1.
What is the InChIKey of N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is GKPGXGZZAQDBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-8-6-10(17-13-8)12-9(15)7-18-11-4-2-3-5-14(11)16/h2-6H,7H2,1H3,(H,12,15).
What are the key properties of N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 265.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 47138005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).