2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

C22H28FN3O2S — CID 16947305

About 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 16947305) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
• PubChem CID: 16947305
• Molecular Formula: C22H28FN3O2S
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.19
• IUPAC Name: 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
• SMILES: CCCCCCCCNC(=O)C1CCc2sc(NC(=O)c3ccc(F)cc3)nc21
• InChI: InChI=1S/C22H28FN3O2S/c1-2-3-4-5-6-7-14-24-21(28)17-12-13-18-19(17)25-22(29-18)26-20(27)15-8-10-16(23)11-9-15/h8-11,17H,2-7,12-14H2,1H3,(H,24,28)(H,25,26,27)
• InChIKey: ULCJKFHFJUNKBD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The IUPAC name of 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 16947305) is 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is CCCCCCCCNC(=O)C1CCc2sc(NC(=O)c3ccc(F)cc3)nc21.

What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The InChIKey is ULCJKFHFJUNKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-2-3-4-5-6-7-14-24-21(28)17-12-13-18-19(17)25-22(29-18)26-20(27)15-8-10-16(23)11-9-15/h8-11,17H,2-7,12-14H2,1H3,(H,24,28)(H,25,26,27).

What are the key properties of 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 16947305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).