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

C20H22N3O4S+ — CID 53293140

IUPAC2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1-c1ccc(OC)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-17(18(24)21-14-7-5-13(2)6-8-14)28-19-20(25)27-22-23(19)15-9-11-16(26-3)12-10-15/h5-12,17H,4H2,1-3H3,(H-,21,22,24,25)/p+1
InChIKeyRZCMOYFBUYAQDY-UHFFFAOYSA-O
MW400.48 g/mol
LogP3.07
Rot. Bonds7

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

2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide (PubChem CID 53293140) has the molecular formula C20H22N3O4S+ and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
PubChem CID53293140
Molecular FormulaC20H22N3O4S+
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1-c1ccc(OC)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-17(18(24)21-14-7-5-13(2)6-8-14)28-19-20(25)27-22-23(19)15-9-11-16(26-3)12-10-15/h5-12,17H,4H2,1-3H3,(H-,21,22,24,25)/p+1
InChIKeyRZCMOYFBUYAQDY-UHFFFAOYSA-O
XLogP3.07
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]butanamide
CID 53292918
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-naphthalen-1-ylbutanamide
CID 53293166
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 53292976
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53292792
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53292900
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
N-(3,5-dimethylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293352

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide (CID 53293140) is 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide is CCC(Sc1c(=O)o[nH][n+]1-c1ccc(OC)cc1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide?
The InChIKey is RZCMOYFBUYAQDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O4S/c1-4-17(18(24)21-14-7-5-13(2)6-8-14)28-19-20(25)27-22-23(19)15-9-11-16(26-3)12-10-15/h5-12,17H,4H2,1-3H3,(H-,21,22,24,25)/p+1.
What are the key properties of 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide?
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide has a molecular weight of 400.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 53293140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).