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

C18H15F3N3O3S+ — CID 53293804

IUPAC3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)12-5-4-6-13(11-12)22-15(25)9-10-28-16-17(26)27-23-24(16)14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H-,22,23,25,26)/p+1
InChIKeyADEZBPDXWURSEK-UHFFFAOYSA-O
MW410.40 g/mol
LogP3.38
Rot. Bonds6

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

3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 53293804) has the molecular formula C18H15F3N3O3S+ and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID53293804
Molecular FormulaC18H15F3N3O3S+
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Name3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)12-5-4-6-13(11-12)22-15(25)9-10-28-16-17(26)27-23-24(16)14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H-,22,23,25,26)/p+1
InChIKeyADEZBPDXWURSEK-UHFFFAOYSA-O
XLogP3.38
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.38
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

N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293662
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53293580
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53291864
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052
CID 89006052
CID 89006052
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291728
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 53293804) is 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ADEZBPDXWURSEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)12-5-4-6-13(11-12)22-15(25)9-10-28-16-17(26)27-23-24(16)14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H-,22,23,25,26)/p+1.
What are the key properties of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 410.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 53293804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).