N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C22H33IN6S — CID 111087150

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

N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111087150) has the molecular formula C22H33IN6S and a molecular weight of 540.52 g/mol. Its IUPAC name is N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111087150
• Molecular Formula: C22H33IN6S
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.15
• IUPAC Name: N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(CN2CCCCCC2)cc1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C22H32N6S.HI/c23-21(27-12-14-28(15-13-27)22-24-9-16-29-22)25-17-19-5-7-20(8-6-19)18-26-10-3-1-2-4-11-26;/h5-9,16H,1-4,10-15,17-18H2,(H2,23,25);1H
• InChIKey: HDNVFXOZIVNSRR-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 60.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111087150) is N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(CN2CCCCCC2)cc1)N1CCN(c2nccs2)CC1.

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

The InChIKey is HDNVFXOZIVNSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6S.HI/c23-21(27-12-14-28(15-13-27)22-24-9-16-29-22)25-17-19-5-7-20(8-6-19)18-26-10-3-1-2-4-11-26;/h5-9,16H,1-4,10-15,17-18H2,(H2,23,25);1H.

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

N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 540.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111087150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).