1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide

C21H36IN5O2S — CID 109459331

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109459331) has the molecular formula C21H36IN5O2S and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109459331
• Molecular Formula: C21H36IN5O2S
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.16
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCN1CCS(=O)(=O)CC1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C21H35N5O2S.HI/c1-18-16-20(8-10-26(18)17-19-6-4-3-5-7-19)24-21(22-2)23-9-11-25-12-14-29(27,28)15-13-25;/h3-7,18,20H,8-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: SGKMDFCPPQUTJH-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
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 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109459331) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN1CCS(=O)(=O)CC1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is SGKMDFCPPQUTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S.HI/c1-18-16-20(8-10-26(18)17-19-6-4-3-5-7-19)24-21(22-2)23-9-11-25-12-14-29(27,28)15-13-25;/h3-7,18,20H,8-17H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 549.52 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109459331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).