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

C20H22N3O4S+ — CID 53293240

IUPACN-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCOc1ccc(NC(=O)C(CC)Sc2c(=O)o[nH][n+]2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-17(18(24)21-14-10-12-16(13-11-14)26-4-2)28-19-20(25)27-22-23(19)15-8-6-5-7-9-15/h5-13,17H,3-4H2,1-2H3,(H-,21,22,24,25)/p+1
InChIKeyLRIQVVRAIYPZPH-UHFFFAOYSA-O
MW400.48 g/mol
LogP3.15
Rot. Bonds8

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

N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (PubChem CID 53293240) has the molecular formula C20H22N3O4S+ and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
PubChem CID53293240
Molecular FormulaC20H22N3O4S+
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC NameN-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCOc1ccc(NC(=O)C(CC)Sc2c(=O)o[nH][n+]2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-17(18(24)21-14-10-12-16(13-11-14)26-4-2)28-19-20(25)27-22-23(19)15-8-6-5-7-9-15/h5-13,17H,3-4H2,1-2H3,(H-,21,22,24,25)/p+1
InChIKeyLRIQVVRAIYPZPH-UHFFFAOYSA-O
XLogP3.15
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.15
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-(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-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293248
N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53291912
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53292900
N-(3,4-difluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]butanamide
CID 53292918
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 53292992
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 53293166
4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
CID 53292874
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (CID 53293240) is N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is CCOc1ccc(NC(=O)C(CC)Sc2c(=O)o[nH][n+]2-c2ccccc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The InChIKey is LRIQVVRAIYPZPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O4S/c1-3-17(18(24)21-14-10-12-16(13-11-14)26-4-2)28-19-20(25)27-22-23(19)15-8-6-5-7-9-15/h5-13,17H,3-4H2,1-2H3,(H-,21,22,24,25)/p+1.
What are the key properties of N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide has a molecular weight of 400.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is sourced from PubChem (CID 53293240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).