N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide

C20H22N3O3S+ — CID 53293248

IUPACN-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C20H21N3O3S/c1-4-16(18(24)21-17-13(2)9-8-10-14(17)3)27-19-20(25)26-22-23(19)15-11-6-5-7-12-15/h5-12,16H,4H2,1-3H3,(H-,21,22,24,25)/p+1
InChIKeyLKRCYLYTBFVSOE-UHFFFAOYSA-O
MW384.48 g/mol
LogP3.37
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide

N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (PubChem CID 53293248) has the molecular formula C20H22N3O3S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
PubChem CID53293248
Molecular FormulaC20H22N3O3S+
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC NameN-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C20H21N3O3S/c1-4-16(18(24)21-17-13(2)9-8-10-14(17)3)27-19-20(25)26-22-23(19)15-11-6-5-7-12-15/h5-12,16H,4H2,1-3H3,(H-,21,22,24,25)/p+1
InChIKeyLKRCYLYTBFVSOE-UHFFFAOYSA-O
XLogP3.37
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.37
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-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292842
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 53292992
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 53292976
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292076
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 53293166
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53292900
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (CID 53293248) is N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is CCC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The InChIKey is LKRCYLYTBFVSOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3S/c1-4-16(18(24)21-17-13(2)9-8-10-14(17)3)27-19-20(25)26-22-23(19)15-11-6-5-7-12-15/h5-12,16H,4H2,1-3H3,(H-,21,22,24,25)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide has a molecular weight of 384.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is sourced from PubChem (CID 53293248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).