4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide

C14H17N4O4S+ — CID 53292874

IUPAC4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N4O4S/c1-3-10(23-13-14(21)22-17-18(13)2)12(20)16-9-6-4-8(5-7-9)11(15)19/h4-7,10H,3H2,1-2H3,(H3-,15,16,17,19,20,21)/p+1
InChIKeyOCAVGFIRHMEKDK-UHFFFAOYSA-O
MW337.38 g/mol
LogP0.40
Rot. Bonds6

About 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide

4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide (PubChem CID 53292874) has the molecular formula C14H17N4O4S+ and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
PubChem CID53292874
Molecular FormulaC14H17N4O4S+
Molecular Weight337.38 g/mol
Exact Mass337.10
IUPAC Name4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N4O4S/c1-3-10(23-13-14(21)22-17-18(13)2)12(20)16-9-6-4-8(5-7-9)11(15)19/h4-7,10H,3H2,1-2H3,(H3-,15,16,17,19,20,21)/p+1
InChIKeyOCAVGFIRHMEKDK-UHFFFAOYSA-O
XLogP0.40
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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
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
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240
N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53291912

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide?
The IUPAC name of 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide (CID 53292874) is 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide.
What is the SMILES notation for 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide?
The canonical SMILES for 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide is CCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide?
The InChIKey is OCAVGFIRHMEKDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N4O4S/c1-3-10(23-13-14(21)22-17-18(13)2)12(20)16-9-6-4-8(5-7-9)11(15)19/h4-7,10H,3H2,1-2H3,(H3-,15,16,17,19,20,21)/p+1.
What are the key properties of 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide?
4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide has a molecular weight of 337.38 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide is sourced from PubChem (CID 53292874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).