2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide

C14H18N3O3S+ — CID 53293124

IUPAC2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccccc1C
InChIInChI=1S/C14H17N3O3S/c1-4-11(21-13-14(19)20-16-17(13)3)12(18)15-10-8-6-5-7-9(10)2/h5-8,11H,4H2,1-3H3,(H-,15,16,18,19)/p+1
InChIKeyIUFBJRQYTSSUHE-UHFFFAOYSA-O
MW308.38 g/mol
LogP1.61
Rot. Bonds5

About 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide

2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide (PubChem CID 53293124) has the molecular formula C14H18N3O3S+ and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
PubChem CID53293124
Molecular FormulaC14H18N3O3S+
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccccc1C
InChIInChI=1S/C14H17N3O3S/c1-4-11(21-13-14(19)20-16-17(13)3)12(18)15-10-8-6-5-7-9(10)2/h5-8,11H,4H2,1-3H3,(H-,15,16,18,19)/p+1
InChIKeyIUFBJRQYTSSUHE-UHFFFAOYSA-O
XLogP1.61
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293220
N-(2,3-dichlorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293338
N-(3,5-dimethylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293352
N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53292452
N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293248
4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
CID 53292874
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 53293098
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
CID 53293118
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292076
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 53293166
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 53292992

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide (CID 53293124) is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide is CCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccccc1C.
What is the InChIKey of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide?
The InChIKey is IUFBJRQYTSSUHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3S/c1-4-11(21-13-14(19)20-16-17(13)3)12(18)15-10-8-6-5-7-9(10)2/h5-8,11H,4H2,1-3H3,(H-,15,16,18,19)/p+1.
What are the key properties of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide?
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide has a molecular weight of 308.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 53293124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).