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

C23H25F2N3S — CID 71494081

IUPACN'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cc(F)c(C)cc3F)cs2)cc1C
InChIInChI=1S/C23H25F2N3S/c1-6-28(5)13-26-21-9-14(2)17(7-16(21)4)10-23-27-22(12-29-23)18-11-19(24)15(3)8-20(18)25/h7-9,11-13H,6,10H2,1-5H3/b26-13+
InChIKeyJNHWOXFBAVRQIF-LGJNPRDNSA-N
MW413.54 g/mol
LogP6.22
Rot. Bonds6

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

N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71494081) has the molecular formula C23H25F2N3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71494081
Molecular FormulaC23H25F2N3S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC NameN'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cc(F)c(C)cc3F)cs2)cc1C
InChIInChI=1S/C23H25F2N3S/c1-6-28(5)13-26-21-9-14(2)17(7-16(21)4)10-23-27-22(12-29-23)18-11-19(24)15(3)8-20(18)25/h7-9,11-13H,6,10H2,1-5H3/b26-13+
InChIKeyJNHWOXFBAVRQIF-LGJNPRDNSA-N
XLogP6.22
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.22
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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Related Compounds

Benzenemethanamine, 4-[2-(4-fluorophenyl)-4-thiazolyl]-N-methyl-N-2-propenyl-
CID 5271004
2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 136244186
3-(3,5-Dimethylphenyl)imino-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 132458165
2-(4'-Fluorophenyl)-4-[4'-[3-(N,N-dimethylamino)-propyl]phenyl]thiazole
CID 9840899
N-[[4-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methyl]-N-methylprop-2-en-1-amine
CID 9884283
2-[(1-Ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 16001931
2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-N,N-dimethylethanamine
CID 54558806
methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
CID 59581683
methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
CID 59581687
methyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
CID 59581696
4-[[4-(5-Fluoro-3-pyridinyl)-2-thiazolyl]methyl]-2,5-dimethylbenzenamine
CID 89404156
N-ethyl-N'-[4-[[4-(2-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90185171

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 71494081) is N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cc(F)c(C)cc3F)cs2)cc1C.
What is the InChIKey of N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is JNHWOXFBAVRQIF-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H25F2N3S/c1-6-28(5)13-26-21-9-14(2)17(7-16(21)4)10-23-27-22(12-29-23)18-11-19(24)15(3)8-20(18)25/h7-9,11-13H,6,10H2,1-5H3/b26-13+.
What are the key properties of N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 413.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71494081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).