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

C17H13F3N3O4S+ — CID 53291510

IUPAC2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)26-13-8-6-11(7-9-13)21-14(24)10-28-15-16(25)27-22-23(15)12-4-2-1-3-5-12/h1-9H,10H2,(H-,21,22,24,25)/p+1
InChIKeySZCWUTNWACHSGB-UHFFFAOYSA-O
MW412.37 g/mol
LogP2.87
Rot. Bonds6

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

2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 53291510) has the molecular formula C17H13F3N3O4S+ and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID53291510
Molecular FormulaC17H13F3N3O4S+
Molecular Weight412.37 g/mol
Exact Mass412.06
IUPAC Name2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)26-13-8-6-11(7-9-13)21-14(24)10-28-15-16(25)27-22-23(15)12-4-2-1-3-5-12/h1-9H,10H2,(H-,21,22,24,25)/p+1
InChIKeySZCWUTNWACHSGB-UHFFFAOYSA-O
XLogP2.87
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.87
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

2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 53292976
N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291470
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291728
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53293580
N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide
CID 53292144
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53293804
2-(1H-indol-3-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4164690
N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293662
2-(2H-triazol-4-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71296686
2-(3-phenoxypyrazin-2-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53130118
2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 46633568
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 53291510) is 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is SZCWUTNWACHSGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)26-13-8-6-11(7-9-13)21-14(24)10-28-15-16(25)27-22-23(15)12-4-2-1-3-5-12/h1-9H,10H2,(H-,21,22,24,25)/p+1.
What are the key properties of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 412.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 53291510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).