2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide

C28H28F2N4O2S — CID 70161879

About 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide

2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide (PubChem CID 70161879) has the molecular formula C28H28F2N4O2S and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide
• PubChem CID: 70161879
• Molecular Formula: C28H28F2N4O2S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NC2CCNCC2)c2ccccc21
• InChI: InChI=1S/C28H28F2N4O2S/c1-18-25(37-26(32-18)19-7-3-2-4-8-19)27(36)34-16-13-28(29,30)22(21-9-5-6-10-23(21)34)17-24(35)33-20-11-14-31-15-12-20/h2-10,17,20,31H,11-16H2,1H3,(H,33,35)
• InChIKey: HXQGVWGNKRVIBG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide?

The IUPAC name of 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide (CID 70161879) is 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide.

What is the SMILES notation for 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide?

The canonical SMILES for 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NC2CCNCC2)c2ccccc21.

What is the InChIKey of 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide?

The InChIKey is HXQGVWGNKRVIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2S/c1-18-25(37-26(32-18)19-7-3-2-4-8-19)27(36)34-16-13-28(29,30)22(21-9-5-6-10-23(21)34)17-24(35)33-20-11-14-31-15-12-20/h2-10,17,20,31H,11-16H2,1H3,(H,33,35).

What are the key properties of 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide?

2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide has a molecular weight of 522.62 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-piperidin-4-ylacetamide is sourced from PubChem (CID 70161879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).