N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

C27H27ClFN3O2S — CID 59209724

About N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 59209724) has the molecular formula C27H27ClFN3O2S and a molecular weight of 512.05 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 59209724
• Molecular Formula: C27H27ClFN3O2S
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.15
• IUPAC Name: N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: C=CCCCC(=O)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(Cl)cc3)cs2)CC1
• InChI: InChI=1S/C27H27ClFN3O2S/c1-2-3-4-5-25(33)32-14-12-19(13-15-32)27-31-24(17-35-27)26(34)30-23-11-10-21(29)16-22(23)18-6-8-20(28)9-7-18/h2,6-11,16-17,19H,1,3-5,12-15H2,(H,30,34)
• InChIKey: UZLKMDXAVGKBKI-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide (CID 59209724) is N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide is C=CCCCC(=O)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(Cl)cc3)cs2)CC1.

What is the InChIKey of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is UZLKMDXAVGKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O2S/c1-2-3-4-5-25(33)32-14-12-19(13-15-32)27-31-24(17-35-27)26(34)30-23-11-10-21(29)16-22(23)18-6-8-20(28)9-7-18/h2,6-11,16-17,19H,1,3-5,12-15H2,(H,30,34).

What are the key properties of N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?

N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 512.05 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).