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

C15H10F3N3OS — CID 162457285

IUPAC4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILES[O-][n+]1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)11-2-1-3-12(8-11)19-14-20-13(9-23-14)10-4-6-21(22)7-5-10/h1-9H,(H,19,20)
InChIKeyHQKHKDSIAYTBKL-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.21
Rot. Bonds3

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

4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 162457285) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID162457285
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILES[O-][n+]1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)11-2-1-3-12(8-11)19-14-20-13(9-23-14)10-4-6-21(22)7-5-10/h1-9H,(H,19,20)
InChIKeyHQKHKDSIAYTBKL-UHFFFAOYSA-N
XLogP4.21
TPSA51.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
CID 156517790
4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile
CID 156506524
4-(1H-inden-5-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 159049155
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
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 118708822
N-[3,5-bis(trifluoromethyl)phenyl]-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 2803721
N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 18507812

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 162457285) is 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is [O-][n+]1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is HQKHKDSIAYTBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c16-15(17,18)11-2-1-3-12(8-11)19-14-20-13(9-23-14)10-4-6-21(22)7-5-10/h1-9H,(H,19,20).
What are the key properties of 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 337.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 162457285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).