trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium

C22H24F3N4O2S+ — CID 156518224

IUPACtrimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C22H23F3N4O2S/c1-29(2,3)10-11-31-21(30)27-17-8-4-6-15(12-17)19-14-32-20(28-19)26-18-9-5-7-16(13-18)22(23,24)25/h4-9,12-14H,10-11H2,1-3H3,(H-,26,27,28,30)/p+1
InChIKeyGMRFLMVLIRUDEJ-UHFFFAOYSA-O
MW465.52 g/mol
LogP5.83
Rot. Bonds7

About trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium

trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium (PubChem CID 156518224) has the molecular formula C22H24F3N4O2S+ and a molecular weight of 465.52 g/mol. Its IUPAC name is trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium
PubChem CID156518224
Molecular FormulaC22H24F3N4O2S+
Molecular Weight465.52 g/mol
Exact Mass465.16
IUPAC Nametrimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C22H23F3N4O2S/c1-29(2,3)10-11-31-21(30)27-17-8-4-6-15(12-17)19-14-32-20(28-19)26-18-9-5-7-16(13-18)22(23,24)25/h4-9,12-14H,10-11H2,1-3H3,(H-,26,27,28,30)/p+1
InChIKeyGMRFLMVLIRUDEJ-UHFFFAOYSA-O
XLogP5.83
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
N-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42765523
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
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
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3443963
1-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3654278
4-methoxy-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide
CID 47045100
N-[[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 31978592
4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 162457285

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium (CID 156518224) is trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium is C[N+](C)(C)CCOC(=O)Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium?
The InChIKey is GMRFLMVLIRUDEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F3N4O2S/c1-29(2,3)10-11-31-21(30)27-17-8-4-6-15(12-17)19-14-32-20(28-19)26-18-9-5-7-16(13-18)22(23,24)25/h4-9,12-14H,10-11H2,1-3H3,(H-,26,27,28,30)/p+1.
What are the key properties of trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium?
trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium has a molecular weight of 465.52 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium is sourced from PubChem (CID 156518224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).