3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C16H19ClF3N5OS — CID 109420764

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1ncc(C(F)(F)F)cc1Cl)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H19ClF3N5OS/c1-10-24-12(9-27-10)8-25(3)15(21-2)22-4-5-26-14-13(17)6-11(7-23-14)16(18,19)20/h6-7,9H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyNVXVLMZGFGGBNE-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.60
Rot. Bonds6

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109420764) has the molecular formula C16H19ClF3N5OS and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109420764
Molecular FormulaC16H19ClF3N5OS
Molecular Weight421.88 g/mol
Exact Mass421.10
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1ncc(C(F)(F)F)cc1Cl)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H19ClF3N5OS/c1-10-24-12(9-27-10)8-25(3)15(21-2)22-4-5-26-14-13(17)6-11(7-23-14)16(18,19)20/h6-7,9H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyNVXVLMZGFGGBNE-UHFFFAOYSA-N
XLogP3.60
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109421042
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 109456647
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 109421671
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109423855
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188
1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424540

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109420764) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCCOc1ncc(C(F)(F)F)cc1Cl)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is NVXVLMZGFGGBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N5OS/c1-10-24-12(9-27-10)8-25(3)15(21-2)22-4-5-26-14-13(17)6-11(7-23-14)16(18,19)20/h6-7,9H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 421.88 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109420764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).