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

C21H21N5O6S — CID 54775286

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 54775286) has the molecular formula C21H21N5O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 54775286
• Molecular Formula: C21H21N5O6S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.12
• IUPAC Name: 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: CCCc1nnc(NC(=O)CC(c2ccc([N+](=O)[O-])o2)N2C(=O)C3C4C=CC(C4)C3C2=O)s1
• InChI: InChI=1S/C21H21N5O6S/c1-2-3-15-23-24-21(33-15)22-14(27)9-12(13-6-7-16(32-13)26(30)31)25-19(28)17-10-4-5-11(8-10)18(17)20(25)29/h4-7,10-12,17-18H,2-3,8-9H2,1H3,(H,22,24,27)
• InChIKey: RENXGFGGRIZFFN-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 148.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide (CID 54775286) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide.

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

The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide is CCCc1nnc(NC(=O)CC(c2ccc([N+](=O)[O-])o2)N2C(=O)C3C4C=CC(C4)C3C2=O)s1.

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

The InChIKey is RENXGFGGRIZFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6S/c1-2-3-15-23-24-21(33-15)22-14(27)9-12(13-6-7-16(32-13)26(30)31)25-19(28)17-10-4-5-11(8-10)18(17)20(25)29/h4-7,10-12,17-18H,2-3,8-9H2,1H3,(H,22,24,27).

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 471.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 54775286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).