N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H19ClF3IN6OS — CID 111819447

IUPACN'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCOc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H18ClF3N6OS.HI/c17-12-9-11(16(18,19)20)10-24-13(12)27-7-1-22-14(21)25-3-5-26(6-4-25)15-23-2-8-28-15;/h2,8-10H,1,3-7H2,(H2,21,22);1H
InChIKeyLFNCRLATFPUHPN-UHFFFAOYSA-N
MW562.79 g/mol
LogP3.34
Rot. Bonds5

About N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111819447) has the molecular formula C16H19ClF3IN6OS and a molecular weight of 562.79 g/mol. Its IUPAC name is N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111819447
Molecular FormulaC16H19ClF3IN6OS
Molecular Weight562.79 g/mol
Exact Mass562.00
IUPAC NameN'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCOc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H18ClF3N6OS.HI/c17-12-9-11(16(18,19)20)10-24-13(12)27-7-1-22-14(21)25-3-5-26(6-4-25)15-23-2-8-28-15;/h2,8-10H,1,3-7H2,(H2,21,22);1H
InChIKeyLFNCRLATFPUHPN-UHFFFAOYSA-N
XLogP3.34
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111027405
N'-[2-(3-fluorophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111057966
N'-[2-(2,6-dimethylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071317
N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111089021
N'-(2-butoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111075048
N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111082576
N'-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111072326
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-(2-phenylmethoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111600690
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111072065
N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111811249
N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111822090

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111819447) is N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCOc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LFNCRLATFPUHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6OS.HI/c17-12-9-11(16(18,19)20)10-24-13(12)27-7-1-22-14(21)25-3-5-26(6-4-25)15-23-2-8-28-15;/h2,8-10H,1,3-7H2,(H2,21,22);1H.
What are the key properties of N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 562.79 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111819447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).