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

C17H21F3IN5S — CID 111027405

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

4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111027405) has the molecular formula C17H21F3IN5S and a molecular weight of 511.36 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111027405
• Molecular Formula: C17H21F3IN5S
• Molecular Weight: 511.36 g/mol
• Exact Mass: 511.05
• IUPAC Name: 4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\CCc1ccc(C(F)(F)F)cc1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C17H20F3N5S.HI/c18-17(19,20)14-3-1-13(2-4-14)5-6-22-15(21)24-8-10-25(11-9-24)16-23-7-12-26-16;/h1-4,7,12H,5-6,8-11H2,(H2,21,22);1H
• InChIKey: XZCYFWQJYYSUEK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 57.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111027405) is 4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCc1ccc(C(F)(F)F)cc1)N1CCN(c2nccs2)CC1.

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

The InChIKey is XZCYFWQJYYSUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5S.HI/c18-17(19,20)14-3-1-13(2-4-14)5-6-22-15(21)24-8-10-25(11-9-24)16-23-7-12-26-16;/h1-4,7,12H,5-6,8-11H2,(H2,21,22);1H.

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

4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111027405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).