N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide

C26H30F3N3S — CID 71493916

About N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71493916) has the molecular formula C26H30F3N3S and a molecular weight of 473.61 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 71493916
• Molecular Formula: C26H30F3N3S
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.21
• IUPAC Name: N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cs2)cc1C
• InChI: InChI=1S/C26H30F3N3S/c1-7-32(6)16-30-22-13-17(2)20(12-18(22)3)14-24-31-23(15-33-24)19-8-10-21(11-9-19)25(4,5)26(27,28)29/h8-13,15-16H,7,14H2,1-6H3/b30-16+
• InChIKey: UBZWSIWOINVXSP-OKCVXOCRSA-N
• XLogP: 7.47
• TPSA: 28.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (CID 71493916) is N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.

What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?

The canonical SMILES for N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cs2)cc1C.

What is the InChIKey of N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?

The InChIKey is UBZWSIWOINVXSP-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H30F3N3S/c1-7-32(6)16-30-22-13-17(2)20(12-18(22)3)14-24-31-23(15-33-24)19-8-10-21(11-9-19)25(4,5)26(27,28)29/h8-13,15-16H,7,14H2,1-6H3/b30-16+.

What are the key properties of N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?

N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 473.61 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71493916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).