2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole

C22H21F3N4O3S — CID 55354309

About 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole

2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 55354309) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
• PubChem CID: 55354309
• Molecular Formula: C22H21F3N4O3S
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.13
• IUPAC Name: 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
• SMILES: COc1cccc(-c2nc(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)cs2)c1
• InChI: InChI=1S/C22H21F3N4O3S/c1-32-18-4-2-3-15(11-18)21-26-17(14-33-21)13-27-7-9-28(10-8-27)19-6-5-16(22(23,24)25)12-20(19)29(30)31/h2-6,11-12,14H,7-10,13H2,1H3
• InChIKey: AEYAZXCZUBJCHZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 71.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole?

The IUPAC name of 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole (CID 55354309) is 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole.

What is the SMILES notation for 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole?

The canonical SMILES for 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole is COc1cccc(-c2nc(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)cs2)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole?

The InChIKey is AEYAZXCZUBJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-32-18-4-2-3-15(11-18)21-26-17(14-33-21)13-27-7-9-28(10-8-27)19-6-5-16(22(23,24)25)12-20(19)29(30)31/h2-6,11-12,14H,7-10,13H2,1H3.

What are the key properties of 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole?

2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 478.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 55354309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).