N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C21H27N3O4S — CID 20952531

About N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 20952531) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
• PubChem CID: 20952531
• Molecular Formula: C21H27N3O4S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
• SMILES: COc1ccc(CNC(=O)CN2CCCN(Cc3cccc(C)c3)S2(=O)=O)cc1
• InChI: InChI=1S/C21H27N3O4S/c1-17-5-3-6-19(13-17)15-23-11-4-12-24(29(23,26)27)16-21(25)22-14-18-7-9-20(28-2)10-8-18/h3,5-10,13H,4,11-12,14-16H2,1-2H3,(H,22,25)
• InChIKey: RYCREQLAFXHZHS-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 20952531) is N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is COc1ccc(CNC(=O)CN2CCCN(Cc3cccc(C)c3)S2(=O)=O)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?

The InChIKey is RYCREQLAFXHZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-17-5-3-6-19(13-17)15-23-11-4-12-24(29(23,26)27)16-21(25)22-14-18-7-9-20(28-2)10-8-18/h3,5-10,13H,4,11-12,14-16H2,1-2H3,(H,22,25).

What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?

N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 20952531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).