3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

C23H23BrN4O3S — CID 54775205

About 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 54775205) has the molecular formula C23H23BrN4O3S and a molecular weight of 515.43 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 54775205
• Molecular Formula: C23H23BrN4O3S
• Molecular Weight: 515.43 g/mol
• Exact Mass: 514.07
• IUPAC Name: 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: CC(C)c1nnc(NC(=O)CC(c2ccc(Br)cc2)N2C(=O)C3C4C=CC(C4)C3C2=O)s1
• InChI: InChI=1S/C23H23BrN4O3S/c1-11(2)20-26-27-23(32-20)25-17(29)10-16(12-5-7-15(24)8-6-12)28-21(30)18-13-3-4-14(9-13)19(18)22(28)31/h3-8,11,13-14,16,18-19H,9-10H2,1-2H3,(H,25,27,29)
• InChIKey: WYINRIKHALCJSJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	4.30
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 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 54775205) is 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is CC(C)c1nnc(NC(=O)CC(c2ccc(Br)cc2)N2C(=O)C3C4C=CC(C4)C3C2=O)s1.

What is the InChIKey of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is WYINRIKHALCJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3S/c1-11(2)20-26-27-23(32-20)25-17(29)10-16(12-5-7-15(24)8-6-12)28-21(30)18-13-3-4-14(9-13)19(18)22(28)31/h3-8,11,13-14,16,18-19H,9-10H2,1-2H3,(H,25,27,29).

What are the key properties of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 515.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 54775205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).