N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C16H28IN7O3S — CID 109436398

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436398) has the molecular formula C16H28IN7O3S and a molecular weight of 525.42 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436398
• Molecular Formula: C16H28IN7O3S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 525.10
• IUPAC Name: N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C16H27N7O3S.HI/c1-17-16(18-3-4-21-7-9-27(25,26)10-8-21)22-5-6-23(15(24)13-22)14-11-19-20(2)12-14;/h11-12H,3-10,13H2,1-2H3,(H,17,18);1H
• InChIKey: PCNJTYNELFMCRW-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 103.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436398) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is PCNJTYNELFMCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O3S.HI/c1-17-16(18-3-4-21-7-9-27(25,26)10-8-21)22-5-6-23(15(24)13-22)14-11-19-20(2)12-14;/h11-12H,3-10,13H2,1-2H3,(H,17,18);1H.

What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 525.42 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).