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

C13H15N4O5S+ — CID 53293118

IUPAC2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O5S/c1-3-10(23-12-13(19)22-15-16(12)2)11(18)14-8-4-6-9(7-5-8)17(20)21/h4-7,10H,3H2,1-2H3,(H-,14,15,18,19)/p+1
InChIKeySEDRVGBLPXOPKY-UHFFFAOYSA-O
MW339.35 g/mol
LogP1.21
Rot. Bonds6

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

2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide (PubChem CID 53293118) has the molecular formula C13H15N4O5S+ and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
PubChem CID53293118
Molecular FormulaC13H15N4O5S+
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O5S/c1-3-10(23-12-13(19)22-15-16(12)2)11(18)14-8-4-6-9(7-5-8)17(20)21/h4-7,10H,3H2,1-2H3,(H-,14,15,18,19)/p+1
InChIKeySEDRVGBLPXOPKY-UHFFFAOYSA-O
XLogP1.21
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
CID 53292874
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
3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 53293752
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293220
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
N-(2,3-dichlorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293338
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide?
The IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide (CID 53293118) is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide is CCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide?
The InChIKey is SEDRVGBLPXOPKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N4O5S/c1-3-10(23-12-13(19)22-15-16(12)2)11(18)14-8-4-6-9(7-5-8)17(20)21/h4-7,10H,3H2,1-2H3,(H-,14,15,18,19)/p+1.
What are the key properties of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide?
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide has a molecular weight of 339.35 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-nitrophenyl)butanamide is sourced from PubChem (CID 53293118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).