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

C17H13F3N3O4S+ — CID 53291380

IUPAC2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)26-13-9-5-4-8-12(13)21-14(24)10-28-15-16(25)27-22-23(15)11-6-2-1-3-7-11/h1-9H,10H2,(H-,21,22,24,25)/p+1
InChIKeyFCFCGDUKDIUIKD-UHFFFAOYSA-O
MW412.37 g/mol
LogP2.87
Rot. Bonds6

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

2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 53291380) 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-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
PubChem CID53291380
Molecular FormulaC17H13F3N3O4S+
Molecular Weight412.37 g/mol
Exact Mass412.06
IUPAC Name2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)26-13-9-5-4-8-12(13)21-14(24)10-28-15-16(25)27-22-23(15)11-6-2-1-3-7-11/h1-9H,10H2,(H-,21,22,24,25)/p+1
InChIKeyFCFCGDUKDIUIKD-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

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]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 53292992
N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291584
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291728
2-(2-methylphenyl)sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 35202352
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 53296210
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53293804
3-bromo-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 112683678
6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 43529543
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 55447493
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 31813598
2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 87048428

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide (CID 53291380) is 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is FCFCGDUKDIUIKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)26-13-9-5-4-8-12(13)21-14(24)10-28-15-16(25)27-22-23(15)11-6-2-1-3-7-11/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-[2-(trifluoromethoxy)phenyl]acetamide?
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(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-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 53291380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).