4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H24F2IN5S — CID 109450586

About 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109450586) has the molecular formula C18H24F2IN5S and a molecular weight of 507.39 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109450586
• Molecular Formula: C18H24F2IN5S
• Molecular Weight: 507.39 g/mol
• Exact Mass: 507.08
• IUPAC Name: 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1nc(C)c(C)s1)N1CCN(c2cc(F)ccc2F)CC1.I
• InChI: InChI=1S/C18H23F2N5S.HI/c1-12-13(2)26-17(23-12)11-22-18(21-3)25-8-6-24(7-9-25)16-10-14(19)4-5-15(16)20;/h4-5,10H,6-9,11H2,1-3H3,(H,21,22);1H
• InChIKey: CXWJUSPRNOMTKE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 43.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	3.55
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-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 109450586) is 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nc(C)c(C)s1)N1CCN(c2cc(F)ccc2F)CC1.I.

What is the InChIKey of 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is CXWJUSPRNOMTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5S.HI/c1-12-13(2)26-17(23-12)11-22-18(21-3)25-8-6-24(7-9-25)16-10-14(19)4-5-15(16)20;/h4-5,10H,6-9,11H2,1-3H3,(H,21,22);1H.

What are the key properties of 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).