N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide

C23H26FN3S — CID 90186319

IUPACN-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)c(F)c3)cs2)cc1C
InChIInChI=1S/C23H26FN3S/c1-6-27(5)14-25-21-10-16(3)19(9-17(21)4)12-23-26-22(13-28-23)18-8-7-15(2)20(24)11-18/h7-11,13-14H,6,12H2,1-5H3/b25-14+
InChIKeyQHQKEQPKIFZKSA-AFUMVMLFSA-N
MW395.55 g/mol
LogP6.08
Rot. Bonds6

About N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide

N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide (PubChem CID 90186319) has the molecular formula C23H26FN3S and a molecular weight of 395.55 g/mol. Its IUPAC name is N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
PubChem CID90186319
Molecular FormulaC23H26FN3S
Molecular Weight395.55 g/mol
Exact Mass395.18
IUPAC NameN-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)c(F)c3)cs2)cc1C
InChIInChI=1S/C23H26FN3S/c1-6-27(5)14-25-21-10-16(3)19(9-17(21)4)12-23-26-22(13-28-23)18-8-7-15(2)20(24)11-18/h7-11,13-14H,6,12H2,1-5H3/b25-14+
InChIKeyQHQKEQPKIFZKSA-AFUMVMLFSA-N
XLogP6.08
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide (CID 90186319) is N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)c(F)c3)cs2)cc1C.
What is the InChIKey of N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The InChIKey is QHQKEQPKIFZKSA-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H26FN3S/c1-6-27(5)14-25-21-10-16(3)19(9-17(21)4)12-23-26-22(13-28-23)18-8-7-15(2)20(24)11-18/h7-11,13-14H,6,12H2,1-5H3/b25-14+.
What are the key properties of N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide has a molecular weight of 395.55 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 90186319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).