2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C15H15F6N5OS — CID 111617492

IUPAC2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C15H15F6N5OS/c1-22-13(25-6-11-26-10(7-28-11)15(19,20)21)24-5-9-3-2-4-23-12(9)27-8-14(16,17)18/h2-4,7H,5-6,8H2,1H3,(H2,22,24,25)
InChIKeyQJCBECOPIFVWBJ-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.36
Rot. Bonds6

About 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617492) has the molecular formula C15H15F6N5OS and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617492
Molecular FormulaC15H15F6N5OS
Molecular Weight427.37 g/mol
Exact Mass427.09
IUPAC Name2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C15H15F6N5OS/c1-22-13(25-6-11-26-10(7-28-11)15(19,20)21)24-5-9-3-2-4-23-12(9)27-8-14(16,17)18/h2-4,7H,5-6,8H2,1H3,(H2,22,24,25)
InChIKeyQJCBECOPIFVWBJ-UHFFFAOYSA-N
XLogP3.36
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687692
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689032
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111867448
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617489
2-methyl-1-[(4-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111245298
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111897404
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111582582
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110973223
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111611550
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615927

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617492) is 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1cccnc1OCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is QJCBECOPIFVWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6N5OS/c1-22-13(25-6-11-26-10(7-28-11)15(19,20)21)24-5-9-3-2-4-23-12(9)27-8-14(16,17)18/h2-4,7H,5-6,8H2,1H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 427.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).