N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide

C26H28F3N3S — CID 78319729

IUPACN-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C
InChIInChI=1S/C26H28F3N3S/c1-4-32(3)16-30-23-14-22(26(27,28)29)21(11-17(23)2)13-25-31-24(15-33-25)20-10-9-18-7-5-6-8-19(18)12-20/h9-12,14-16H,4-8,13H2,1-3H3/b30-16+
InChIKeyXUJLPYAJKSCBQP-OKCVXOCRSA-N
MW471.59 g/mol
LogP7.22
Rot. Bonds6

About N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide

N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide (PubChem CID 78319729) has the molecular formula C26H28F3N3S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide
PubChem CID78319729
Molecular FormulaC26H28F3N3S
Molecular Weight471.59 g/mol
Exact Mass471.20
IUPAC NameN-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C
InChIInChI=1S/C26H28F3N3S/c1-4-32(3)16-30-23-14-22(26(27,28)29)21(11-17(23)2)13-25-31-24(15-33-25)20-10-9-18-7-5-6-8-19(18)12-20/h9-12,14-16H,4-8,13H2,1-3H3/b30-16+
InChIKeyXUJLPYAJKSCBQP-OKCVXOCRSA-N
XLogP7.22
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 57.22
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

1-{2-[4-(2-Methyl-thiazol-4-yl)-phenyl]-ethyl}-4-naphthalen-1-yl-piperazine
CID 14727012
2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 136244186
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
CID 137152781
N-methyl-1-naphthalen-1-yl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine
CID 46083470
4-(4-(2-(4-(3-Trifluoromethylphenyl)piperazinyl)ethyl)phenyl)-2-methylthiazole
CID 14727014
1-ethyl-6-methyl-2-[(3-methyl-4-phenyl-1,3-thiazol-2(3H)-ylidene)methyl]quinolin-1-ium--iodide (1/1)
CID 16001931
methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
CID 59581683
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide?
The IUPAC name of N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide (CID 78319729) is N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide.
What is the SMILES notation for N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide?
The canonical SMILES for N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide is CCN(C)/C=N/c1cc(C(F)(F)F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C.
What is the InChIKey of N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide?
The InChIKey is XUJLPYAJKSCBQP-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H28F3N3S/c1-4-32(3)16-30-23-14-22(26(27,28)29)21(11-17(23)2)13-25-31-24(15-33-25)20-10-9-18-7-5-6-8-19(18)12-20/h9-12,14-16H,4-8,13H2,1-3H3/b30-16+.
What are the key properties of N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide?
N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide has a molecular weight of 471.59 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide is sourced from PubChem (CID 78319729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).