3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C23H28N6O5S — CID 70871641

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871641) has the molecular formula C23H28N6O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
• PubChem CID: 70871641
• Molecular Formula: C23H28N6O5S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.18
• IUPAC Name: 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
• SMILES: Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCCN4CCS(=O)(=O)CC4)c3)n2)cn1
• InChI: InChI=1S/C23H28N6O5S/c1-27-17-20(16-24-27)29-8-6-22(30)21(26-29)15-18-4-2-5-19(14-18)25-23(31)34-11-3-7-28-9-12-35(32,33)13-10-28/h2,4-6,8,14,16-17H,3,7,9-13,15H2,1H3,(H,25,31)
• InChIKey: YNSODELHSPUCGK-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 128.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?

The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871641) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?

The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCCN4CCS(=O)(=O)CC4)c3)n2)cn1.

What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?

The InChIKey is YNSODELHSPUCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5S/c1-27-17-20(16-24-27)29-8-6-22(30)21(26-29)15-18-4-2-5-19(14-18)25-23(31)34-11-3-7-28-9-12-35(32,33)13-10-28/h2,4-6,8,14,16-17H,3,7,9-13,15H2,1H3,(H,25,31).

What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?

3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 500.58 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).