2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride

C21H28ClF3N4OS — CID 71494243

About 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride

2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 71494243) has the molecular formula C21H28ClF3N4OS and a molecular weight of 477.00 g/mol. Its IUPAC name is 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
• PubChem CID: 71494243
• Molecular Formula: C21H28ClF3N4OS
• Molecular Weight: 477.00 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC(C)(C)C(F)(F)F)cs2)cc1C.Cl
• InChI: InChI=1S/C21H27F3N4OS.ClH/c1-7-28(6)12-25-16-9-13(2)15(8-14(16)3)10-18-26-17(11-30-18)19(29)27-20(4,5)21(22,23)24;/h8-9,11-12H,7,10H2,1-6H3,(H,27,29);1H/b25-12+
• InChIKey: AJTAFWMUUIMDJG-CYUVEUGNSA-N
• XLogP: 5.45
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.00
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?

The IUPAC name of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride (CID 71494243) is 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?

The canonical SMILES for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC(C)(C)C(F)(F)F)cs2)cc1C.Cl.

What is the InChIKey of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?

The InChIKey is AJTAFWMUUIMDJG-CYUVEUGNSA-N. The full InChI is InChI=1S/C21H27F3N4OS.ClH/c1-7-28(6)12-25-16-9-13(2)15(8-14(16)3)10-18-26-17(11-30-18)19(29)27-20(4,5)21(22,23)24;/h8-9,11-12H,7,10H2,1-6H3,(H,27,29);1H/b25-12+;.

What are the key properties of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?

2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 477.00 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 71494243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).