2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide

C21H27N3O3S — CID 53030269

About 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide

2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 53030269) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 53030269
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3)S2(=O)=O)cc1
• InChI: InChI=1S/C21H27N3O3S/c1-17(2)19-9-11-20(12-10-19)22-21(25)16-24-14-6-13-23(28(24,26)27)15-18-7-4-3-5-8-18/h3-5,7-12,17H,6,13-16H2,1-2H3,(H,22,25)
• InChIKey: STLLOBZNYRZLIU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 53030269) is 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3)S2(=O)=O)cc1.

What is the InChIKey of 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is STLLOBZNYRZLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17(2)19-9-11-20(12-10-19)22-21(25)16-24-14-6-13-23(28(24,26)27)15-18-7-4-3-5-8-18/h3-5,7-12,17H,6,13-16H2,1-2H3,(H,22,25).

What are the key properties of 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide?

2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 53030269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).