N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide

C24H26N4O5S — CID 3667549

About N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide

N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide (PubChem CID 3667549) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
• PubChem CID: 3667549
• Molecular Formula: C24H26N4O5S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.16
• IUPAC Name: N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(C(=O)N2CCC3NC(=O)C4CC(NC(=O)Cc5cccs5)CN4C(=O)C32)cc1
• InChI: InChI=1S/C24H26N4O5S/c1-33-16-6-4-14(5-7-16)23(31)27-9-8-18-21(27)24(32)28-13-15(11-19(28)22(30)26-18)25-20(29)12-17-3-2-10-34-17/h2-7,10,15,18-19,21H,8-9,11-13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: OHNGEWDZIPJLDA-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide (CID 3667549) is N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide is COc1ccc(C(=O)N2CCC3NC(=O)C4CC(NC(=O)Cc5cccs5)CN4C(=O)C32)cc1.

What is the InChIKey of N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide?

The InChIKey is OHNGEWDZIPJLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-33-16-6-4-14(5-7-16)23(31)27-9-8-18-21(27)24(32)28-13-15(11-19(28)22(30)26-18)25-20(29)12-17-3-2-10-34-17/h2-7,10,15,18-19,21H,8-9,11-13H2,1H3,(H,25,29)(H,26,30).

What are the key properties of N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide?

N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide has a molecular weight of 482.56 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3667549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).