N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C17H28IN5O4S — CID 111168602

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111168602) has the molecular formula C17H28IN5O4S and a molecular weight of 525.41 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111168602
• Molecular Formula: C17H28IN5O4S
• Molecular Weight: 525.41 g/mol
• Exact Mass: 525.09
• IUPAC Name: N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C17H27N5O4S.HI/c1-18-17(19-4-5-20-10-13-27(24,25)14-11-20)22-8-6-21(7-9-22)16(23)15-3-2-12-26-15;/h2-3,12H,4-11,13-14H2,1H3,(H,18,19);1H
• InChIKey: YVUPZBSEJSJYHU-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111168602) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is YVUPZBSEJSJYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S.HI/c1-18-17(19-4-5-20-10-13-27(24,25)14-11-20)22-8-6-21(7-9-22)16(23)15-3-2-12-26-15;/h2-3,12H,4-11,13-14H2,1H3,(H,18,19);1H.

What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 525.41 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).