4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine

C14H9F3N4OS — CID 156507228

IUPAC4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine
SMILES[O-][n+]1cccc(-c2csc(Nc3cccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)11-4-1-5-12(19-11)20-13-18-10(8-23-13)9-3-2-6-21(22)7-9/h1-8H,(H,18,19,20)
InChIKeyXFBHYPYKQZBKPW-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.60
Rot. Bonds3

About 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine

4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 156507228) has the molecular formula C14H9F3N4OS and a molecular weight of 338.31 g/mol. Its IUPAC name is 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID156507228
Molecular FormulaC14H9F3N4OS
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC Name4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine
SMILES[O-][n+]1cccc(-c2csc(Nc3cccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)11-4-1-5-12(19-11)20-13-18-10(8-23-13)9-3-2-6-21(22)7-9/h1-8H,(H,18,19,20)
InChIKeyXFBHYPYKQZBKPW-UHFFFAOYSA-N
XLogP3.60
TPSA64.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 156506787
4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 162457285
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
CID 156517790
iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide
CID 161467452
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
N-pyridin-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 122499786
N-(thiophen-3-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 62315277
N-(6-methyl-2-pyridinyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 4607845
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
N-[2-methyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791198
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine (CID 156507228) is 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine is [O-][n+]1cccc(-c2csc(Nc3cccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is XFBHYPYKQZBKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4OS/c15-14(16,17)11-4-1-5-12(19-11)20-13-18-10(8-23-13)9-3-2-6-21(22)7-9/h1-8H,(H,18,19,20).
What are the key properties of 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine?
4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 338.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 156507228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).