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

C13H15FN3O3S+ — CID 53293220

IUPACN-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H14FN3O3S/c1-3-10(21-12-13(19)20-16-17(12)2)11(18)15-9-7-5-4-6-8(9)14/h4-7,10H,3H2,1-2H3,(H-,15,16,18,19)/p+1
InChIKeyFDLBQYCDOLAHTJ-UHFFFAOYSA-O
MW312.35 g/mol
LogP1.44
Rot. Bonds5

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

N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (PubChem CID 53293220) has the molecular formula C13H15FN3O3S+ and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
PubChem CID53293220
Molecular FormulaC13H15FN3O3S+
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC NameN-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H14FN3O3S/c1-3-10(21-12-13(19)20-16-17(12)2)11(18)15-9-7-5-4-6-8(9)14/h4-7,10H,3H2,1-2H3,(H-,15,16,18,19)/p+1
InChIKeyFDLBQYCDOLAHTJ-UHFFFAOYSA-O
XLogP1.44
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.44
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

2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
N-(2,3-dichlorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293338
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
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
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 53292992
N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53292452
2-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 43916012
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 53293166
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
(2R)-N-(2-fluorophenyl)-2-quinolin-2-ylsulfanylbutanamide
CID 27260653

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (CID 53293220) is N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is CCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The InChIKey is FDLBQYCDOLAHTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14FN3O3S/c1-3-10(21-12-13(19)20-16-17(12)2)11(18)15-9-7-5-4-6-8(9)14/h4-7,10H,3H2,1-2H3,(H-,15,16,18,19)/p+1.
What are the key properties of N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide has a molecular weight of 312.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is sourced from PubChem (CID 53293220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).