2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C21H20N4O3S — CID 66491183

About 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 66491183) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 66491183
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: Cc1nnc(NC(=O)Cc2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2)s1
• InChI: InChI=1S/C21H20N4O3S/c1-11-23-24-21(29-11)22-16(26)10-12-2-8-15(9-3-12)25-19(27)17-13-4-5-14(7-6-13)18(17)20(25)28/h2-5,8-9,13-14,17-18H,6-7,10H2,1H3,(H,22,24,26)
• InChIKey: FCPFKKHBRPQWKH-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 66491183) is 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)Cc2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2)s1.

What is the InChIKey of 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is FCPFKKHBRPQWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-11-23-24-21(29-11)22-16(26)10-12-2-8-15(9-3-12)25-19(27)17-13-4-5-14(7-6-13)18(17)20(25)28/h2-5,8-9,13-14,17-18H,6-7,10H2,1H3,(H,22,24,26).

What are the key properties of 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 408.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 66491183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).