2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

C13H13F3N3O3S+ — CID 53291864

IUPAC2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O3S/c1-7(23-11-12(21)22-18-19(11)2)10(20)17-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3,(H-,17,18,20,21)/p+1
InChIKeyYRMKPDNRKKSYNR-UHFFFAOYSA-O
MW348.33 g/mol
LogP1.93
Rot. Bonds4

About 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 53291864) has the molecular formula C13H13F3N3O3S+ and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID53291864
Molecular FormulaC13H13F3N3O3S+
Molecular Weight348.33 g/mol
Exact Mass348.06
IUPAC Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O3S/c1-7(23-11-12(21)22-18-19(11)2)10(20)17-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3,(H-,17,18,20,21)/p+1
InChIKeyYRMKPDNRKKSYNR-UHFFFAOYSA-O
XLogP1.93
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.93
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

2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 19712375
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40623023
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53293804
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
2-(1-methyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16525334
(2S)-N-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7484755
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292848
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 51141622
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
N-(3-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 46658841
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780499

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 53291864) is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is CC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is YRMKPDNRKKSYNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12F3N3O3S/c1-7(23-11-12(21)22-18-19(11)2)10(20)17-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3,(H-,17,18,20,21)/p+1.
What are the key properties of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 348.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 53291864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).