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

C18H24F2IN5O2S — CID 111051871

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

N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111051871) has the molecular formula C18H24F2IN5O2S and a molecular weight of 539.39 g/mol. Its IUPAC name is N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111051871
• Molecular Formula: C18H24F2IN5O2S
• Molecular Weight: 539.39 g/mol
• Exact Mass: 539.07
• IUPAC Name: N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCOc1cc(C/N=C(\N)N2CCN(c3nccs3)CC2)ccc1OC(F)F.I
• InChI: InChI=1S/C18H23F2N5O2S.HI/c1-2-26-15-11-13(3-4-14(15)27-16(19)20)12-23-17(21)24-6-8-25(9-7-24)18-22-5-10-28-18;/h3-5,10-11,16H,2,6-9,12H2,1H3,(H2,21,23);1H
• InChIKey: HOLDFWHPTUUEGQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 76.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	3.40
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 N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111051871) is N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CCOc1cc(C/N=C(\N)N2CCN(c3nccs3)CC2)ccc1OC(F)F.I.

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

The InChIKey is HOLDFWHPTUUEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O2S.HI/c1-2-26-15-11-13(3-4-14(15)27-16(19)20)12-23-17(21)24-6-8-25(9-7-24)18-22-5-10-28-18;/h3-5,10-11,16H,2,6-9,12H2,1H3,(H2,21,23);1H.

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

N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 539.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111051871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).