N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C22H22BrF4N7O5S — CID 88547039

About N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 88547039) has the molecular formula C22H22BrF4N7O5S and a molecular weight of 652.43 g/mol. Its IUPAC name is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 88547039
• Molecular Formula: C22H22BrF4N7O5S
• Molecular Weight: 652.43 g/mol
• Exact Mass: 651.05
• IUPAC Name: N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCC(c2nc(C(=O)Nc3nonc3/C=N/ONc3ccc(F)c(Br)c3)cs2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21BrFN7O3S.C2HF3O2/c1-2-29-7-5-12(6-8-29)20-24-17(11-33-20)19(30)25-18-16(27-32-28-18)10-23-31-26-13-3-4-15(22)14(21)9-13;3-2(4,5)1(6)7/h3-4,9-12,26H,2,5-8H2,1H3,(H,25,28,30);(H,6,7)/b23-10+
• InChIKey: VIDVDAGGLMDIFY-CLGJSCMBSA-N
• XLogP: 4.89
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.43
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 88547039) is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCC(c2nc(C(=O)Nc3nonc3/C=N/ONc3ccc(F)c(Br)c3)cs2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VIDVDAGGLMDIFY-CLGJSCMBSA-N. The full InChI is InChI=1S/C20H21BrFN7O3S.C2HF3O2/c1-2-29-7-5-12(6-8-29)20-24-17(11-33-20)19(30)25-18-16(27-32-28-18)10-23-31-26-13-3-4-15(22)14(21)9-13;3-2(4,5)1(6)7/h3-4,9-12,26H,2,5-8H2,1H3,(H,25,28,30);(H,6,7)/b23-10+;.

What are the key properties of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 652.43 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88547039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).