N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H27F3IN5S — CID 109376164

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

N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376164) has the molecular formula C19H27F3IN5S and a molecular weight of 541.43 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109376164
• Molecular Formula: C19H27F3IN5S
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.10
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2ccccc2s1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C19H26F3N5S.HI/c1-14(19(20,21)22)26-10-12-27(13-11-26)18(23-2)24-9-5-8-17-25-15-6-3-4-7-16(15)28-17;/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,23,24);1H
• InChIKey: ZJOIHKCBQHZXSO-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 43.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376164) is N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCCc1nc2ccccc2s1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is ZJOIHKCBQHZXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5S.HI/c1-14(19(20,21)22)26-10-12-27(13-11-26)18(23-2)24-9-5-8-17-25-15-6-3-4-7-16(15)28-17;/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,23,24);1H.

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

N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).