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

C13H15N3O3S — CID 16958410

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(C)on1
InChIInChI=1S/C13H15N3O3S/c1-3-10(20-12-6-4-5-7-16(12)18)13(17)14-11-8-9(2)19-15-11/h4-8,10H,3H2,1-2H3,(H,14,15,17)
InChIKeyAURYMDBGWARUAH-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.13
Rot. Bonds5

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

N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide (PubChem CID 16958410) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
PubChem CID16958410
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(C)on1
InChIInChI=1S/C13H15N3O3S/c1-3-10(20-12-6-4-5-7-16(12)18)13(17)14-11-8-9(2)19-15-11/h4-8,10H,3H2,1-2H3,(H,14,15,17)
InChIKeyAURYMDBGWARUAH-UHFFFAOYSA-N
XLogP2.13
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.13
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-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
CID 24558318
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-methylsulfanylbutanamide
CID 94031927
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1160471
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 784165
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 39746091
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 51074093
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332157
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332156
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanamide
CID 51263679
(2S)-2-amino-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 79024953
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 41195529
(2R)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 41195533

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide (CID 16958410) is N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide is CCC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(C)on1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide?
The InChIKey is AURYMDBGWARUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-10(20-12-6-4-5-7-16(12)18)13(17)14-11-8-9(2)19-15-11/h4-8,10H,3H2,1-2H3,(H,14,15,17).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide has a molecular weight of 293.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide is sourced from PubChem (CID 16958410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).