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-(4-methylphenyl)acetamide

C23H22N4O4S — CID 53072971

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-(4-methylphenyl)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-(4-methylphenyl)acetamide (PubChem CID 53072971) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 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-(4-methylphenyl)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-(4-methylphenyl)acetamide
• PubChem CID: 53072971
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• 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-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3sc4ncccc4c32)cc1
• InChI: InChI=1S/C23H22N4O4S/c1-14-6-8-15(9-7-14)25-18(28)13-26-19-17-5-2-10-24-21(17)32-20(19)22(29)27(23(26)30)12-16-4-3-11-31-16/h2,5-10,16H,3-4,11-13H2,1H3,(H,25,28)
• InChIKey: GNVARXXFAJVZEA-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.90
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-(4-methylphenyl)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-(4-methylphenyl)acetamide (CID 53072971) 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-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3sc4ncccc4c32)cc1.

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-(4-methylphenyl)acetamide?

The InChIKey is GNVARXXFAJVZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-14-6-8-15(9-7-14)25-18(28)13-26-19-17-5-2-10-24-21(17)32-20(19)22(29)27(23(26)30)12-16-4-3-11-31-16/h2,5-10,16H,3-4,11-13H2,1H3,(H,25,28).

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-(4-methylphenyl)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-(4-methylphenyl)acetamide has a molecular weight of 450.52 g/mol, XLogP of 2.90, 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 53072971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).