4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H31FIN5S — CID 111819375

About 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111819375) has the molecular formula C22H31FIN5S and a molecular weight of 543.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111819375
• Molecular Formula: C22H31FIN5S
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.13
• IUPAC Name: 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CN1CCCC(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)C1c1cccs1.I
• InChI: InChI=1S/C22H30FN5S.HI/c1-26-10-2-4-17(21(26)20-5-3-15-29-20)16-25-22(24)28-13-11-27(12-14-28)19-8-6-18(23)7-9-19;/h3,5-9,15,17,21H,2,4,10-14,16H2,1H3,(H2,24,25);1H
• InChIKey: GZCGWMLFMDQUOD-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 48.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	4.03
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-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111819375) is 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CN1CCCC(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)C1c1cccs1.I.

What is the InChIKey of 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is GZCGWMLFMDQUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5S.HI/c1-26-10-2-4-17(21(26)20-5-3-15-29-20)16-25-22(24)28-13-11-27(12-14-28)19-8-6-18(23)7-9-19;/h3,5-9,15,17,21H,2,4,10-14,16H2,1H3,(H2,24,25);1H.

What are the key properties of 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111819375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).