N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C₁₇H₃₃N₅O₃S — CID 111726843

About N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111726843) has the molecular formula C₁₇H₃₃N₅O₃S and a molecular weight of 387.55 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
• PubChem CID: 111726843
• Molecular Formula: C₁₇H₃₃N₅O₃S
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.23
• IUPAC Name: N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
• SMILES: CCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCC(N2CCOCC2)C1
• InChI: InChI=1S/C17H33N5O3S/c1-2-18-17(19-4-6-20-9-13-26(23,24)14-10-20)22-5-3-16(15-22)21-7-11-25-12-8-21/h16H,2-15H2,1H3,(H,18,19)
• InChIKey: MYFHNQMCUZQGEI-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	-0.91
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'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?

The IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111726843) is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

What is the SMILES notation for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?

The canonical SMILES for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCC(N2CCOCC2)C1.

What is the InChIKey of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?

The InChIKey is MYFHNQMCUZQGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3S/c1-2-18-17(19-4-6-20-9-13-26(23,24)14-10-20)22-5-3-16(15-22)21-7-11-25-12-8-21/h16H,2-15H2,1H3,(H,18,19).

What are the key properties of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 387.55 g/mol, XLogP of -0.91, 5 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]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111726843 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.