N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H29F3IN5S — CID 109376978

About N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376978) has the molecular formula C17H29F3IN5S and a molecular weight of 519.42 g/mol. Its IUPAC name is N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109376978
• Molecular Formula: C17H29F3IN5S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 519.11
• IUPAC Name: N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1cnc(CC(C)C)s1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C17H28F3N5S.HI/c1-12(2)9-15-22-10-14(26-15)11-23-16(21-4)25-7-5-24(6-8-25)13(3)17(18,19)20;/h10,12-13H,5-9,11H2,1-4H3,(H,21,23);1H
• InChIKey: AGFCJAWPRPPAGN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 43.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	3.60
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 N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376978) is N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cnc(CC(C)C)s1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is AGFCJAWPRPPAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5S.HI/c1-12(2)9-15-22-10-14(26-15)11-23-16(21-4)25-7-5-24(6-8-25)13(3)17(18,19)20;/h10,12-13H,5-9,11H2,1-4H3,(H,21,23);1H.

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

N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 519.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).