methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium

C17H15F3N3O2S+ — CID 9197707

IUPACmethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1coc(-c2cccs2)n1
InChIInChI=1S/C17H14F3N3O2S/c1-23(7-10-9-25-17(21-10)13-3-2-6-26-13)8-14(24)22-12-5-4-11(18)15(19)16(12)20/h2-6,9H,7-8H2,1H3,(H,22,24)/p+1
InChIKeyZUNKLUVVQARNJV-UHFFFAOYSA-O
MW382.39 g/mol
LogP2.47
Rot. Bonds6

About methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium

methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium (PubChem CID 9197707) has the molecular formula C17H15F3N3O2S+ and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium
PubChem CID9197707
Molecular FormulaC17H15F3N3O2S+
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Namemethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1coc(-c2cccs2)n1
InChIInChI=1S/C17H14F3N3O2S/c1-23(7-10-9-25-17(21-10)13-3-2-6-26-13)8-14(24)22-12-5-4-11(18)15(19)16(12)20/h2-6,9H,7-8H2,1H3,(H,22,24)/p+1
InChIKeyZUNKLUVVQARNJV-UHFFFAOYSA-O
XLogP2.47
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043075
3-(2-amino-4-thiophen-2-yl-1,3-thiazol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 110428723
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylacetamide
CID 24627445
4-thiophen-2-yl-N-(2,3,4-trifluorophenyl)butanamide
CID 78781844
methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197476
(2R)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7981765
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 27773173
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
(2R)-2-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid
CID 119244415
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9117613
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9053986

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium?
The IUPAC name of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium (CID 9197707) is methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium.
What is the SMILES notation for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium?
The canonical SMILES for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium is C[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1coc(-c2cccs2)n1.
What is the InChIKey of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium?
The InChIKey is ZUNKLUVVQARNJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14F3N3O2S/c1-23(7-10-9-25-17(21-10)13-3-2-6-26-13)8-14(24)22-12-5-4-11(18)15(19)16(12)20/h2-6,9H,7-8H2,1H3,(H,22,24)/p+1.
What are the key properties of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium?
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium has a molecular weight of 382.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium is sourced from PubChem (CID 9197707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).