2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide

C21H26N4O3S — CID 73139003

About 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide

2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide (PubChem CID 73139003) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
• PubChem CID: 73139003
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
• SMILES: CN(C)CC(=O)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)Cc2cccs2)C1
• InChI: InChI=1S/C21H26N4O3S/c1-23(2)13-19(26)22-17-5-6-18-15-8-14(11-25(18)21(17)28)10-24(12-15)20(27)9-16-4-3-7-29-16/h3-7,14-15H,8-13H2,1-2H3,(H,22,26)
• InChIKey: OILLVNMVTJFXDH-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide (CID 73139003) is 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide is CN(C)CC(=O)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)Cc2cccs2)C1.

What is the InChIKey of 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The InChIKey is OILLVNMVTJFXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-23(2)13-19(26)22-17-5-6-18-15-8-14(11-25(18)21(17)28)10-24(12-15)20(27)9-16-4-3-7-29-16/h3-7,14-15H,8-13H2,1-2H3,(H,22,26).

What are the key properties of 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide is sourced from PubChem (CID 73139003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).