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

C21H27F3N4OS — CID 71494244

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

2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71494244) has the molecular formula C21H27F3N4OS and a molecular weight of 440.54 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.

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
• PubChem CID: 71494244
• Molecular Formula: C21H27F3N4OS
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.19
• 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
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC(C)(C)C(F)(F)F)cs2)cc1C
• InChI: InChI=1S/C21H27F3N4OS/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)/b25-12+
• InChIKey: YIYDMKLGRJYWIJ-BRJLIKDPSA-N
• XLogP: 5.03
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.03
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?

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 (CID 71494244) 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.

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?

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 is CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC(C)(C)C(F)(F)F)cs2)cc1C.

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?

The InChIKey is YIYDMKLGRJYWIJ-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H27F3N4OS/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)/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?

2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 5.03, 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 is sourced from PubChem (CID 71494244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).