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

C22H24ClN3S — CID 71250695

IUPACN'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(Cl)cc3)cs2)cc1C
InChIInChI=1S/C22H24ClN3S/c1-5-26(4)14-24-20-11-15(2)18(10-16(20)3)12-22-25-21(13-27-22)17-6-8-19(23)9-7-17/h6-11,13-14H,5,12H2,1-4H3/b24-14+
InChIKeyYEDRERZLBKFQED-ZVHZXABRSA-N
MW397.98 g/mol
LogP6.28
Rot. Bonds6

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

N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71250695) has the molecular formula C22H24ClN3S and a molecular weight of 397.98 g/mol. Its IUPAC name is N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71250695
Molecular FormulaC22H24ClN3S
Molecular Weight397.98 g/mol
Exact Mass397.14
IUPAC NameN'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(Cl)cc3)cs2)cc1C
InChIInChI=1S/C22H24ClN3S/c1-5-26(4)14-24-20-11-15(2)18(10-16(20)3)12-22-25-21(13-27-22)17-6-8-19(23)9-7-17/h6-11,13-14H,5,12H2,1-4H3/b24-14+
InChIKeyYEDRERZLBKFQED-ZVHZXABRSA-N
XLogP6.28
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.98
LogP ≤ 56.28
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-chlorophenyl)-4-thiazolyl]-N-methyl-N-2-propenyl-
CID 5270990
N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71494081
N-ethyl-N'-[4-[[4-(2-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90185171
N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 90185180
N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 90185407
N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 90185408
N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90186319
4-[[2-(3-Chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline
CID 144794947
4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N-pentyl-2-(trifluoromethyl)aniline
CID 153133193
2-(4-Chlorophenyl)-4-(2,4-dimethylphenyl)-1,3-thiazole
CID 2741264
4-(4-chlorophenyl)-N-{(E)-[4-(dimethylamino)phenyl]methylidene}-1,3-thiazol-2-amine
CID 71608118
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;hydrochloride
CID 71493915

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 71250695) is N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(Cl)cc3)cs2)cc1C.
What is the InChIKey of N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is YEDRERZLBKFQED-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H24ClN3S/c1-5-26(4)14-24-20-11-15(2)18(10-16(20)3)12-22-25-21(13-27-22)17-6-8-19(23)9-7-17/h6-11,13-14H,5,12H2,1-4H3/b24-14+.
What are the key properties of N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 397.98 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71250695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).