2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C25H26N4O4S — CID 53072997

About 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 53072997) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 53072997
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3sc4ncccc4c32)c(C)c1
• InChI: InChI=1S/C25H26N4O4S/c1-14-10-15(2)20(16(3)11-14)27-19(30)13-28-21-18-7-4-8-26-23(18)34-22(21)24(31)29(25(28)32)12-17-6-5-9-33-17/h4,7-8,10-11,17H,5-6,9,12-13H2,1-3H3,(H,27,30)
• InChIKey: RTTYQUOSJLGEGY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 53072997) is 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3sc4ncccc4c32)c(C)c1.

What is the InChIKey of 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is RTTYQUOSJLGEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-14-10-15(2)20(16(3)11-14)27-19(30)13-28-21-18-7-4-8-26-23(18)34-22(21)24(31)29(25(28)32)12-17-6-5-9-33-17/h4,7-8,10-11,17H,5-6,9,12-13H2,1-3H3,(H,27,30).

What are the key properties of 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 478.57 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 53072997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).