N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide

C21H22N4O3S — CID 20975234

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide (PubChem CID 20975234) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
• PubChem CID: 20975234
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
• SMILES: COc1ccc2nc(NC(=O)CN3CC4CC(C3)c3cccc(=O)n3C4)sc2c1
• InChI: InChI=1S/C21H22N4O3S/c1-28-15-5-6-16-18(8-15)29-21(22-16)23-19(26)12-24-9-13-7-14(11-24)17-3-2-4-20(27)25(17)10-13/h2-6,8,13-14H,7,9-12H2,1H3,(H,22,23,26)
• InChIKey: ONSLYNOCZWIWGM-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide (CID 20975234) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide is COc1ccc2nc(NC(=O)CN3CC4CC(C3)c3cccc(=O)n3C4)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide?

The InChIKey is ONSLYNOCZWIWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-15-5-6-16-18(8-15)29-21(22-16)23-19(26)12-24-9-13-7-14(11-24)17-3-2-4-20(27)25(17)10-13/h2-6,8,13-14H,7,9-12H2,1H3,(H,22,23,26).

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide is sourced from PubChem (CID 20975234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).