4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

C16H20F3IN6OS — CID 111050425

About 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111050425) has the molecular formula C16H20F3IN6OS and a molecular weight of 528.34 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111050425
• Molecular Formula: C16H20F3IN6OS
• Molecular Weight: 528.34 g/mol
• Exact Mass: 528.04
• IUPAC Name: 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1cccnc1OCC(F)(F)F)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C16H19F3N6OS.HI/c17-16(18,19)11-26-13-12(2-1-3-21-13)10-23-14(20)24-5-7-25(8-6-24)15-22-4-9-27-15;/h1-4,9H,5-8,10-11H2,(H2,20,23);1H
• InChIKey: PVNCJTMMIOXIMD-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 79.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.34
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111050425) is 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cccnc1OCC(F)(F)F)N1CCN(c2nccs2)CC1.

What is the InChIKey of 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is PVNCJTMMIOXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS.HI/c17-16(18,19)11-26-13-12(2-1-3-21-13)10-23-14(20)24-5-7-25(8-6-24)15-22-4-9-27-15;/h1-4,9H,5-8,10-11H2,(H2,20,23);1H.

What are the key properties of 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 528.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111050425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).