2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1H-imidazol-5-ylmethyl)acetamide

C27H23F2N5O2S — CID 70281514

About 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1H-imidazol-5-ylmethyl)acetamide

2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1H-imidazol-5-ylmethyl)acetamide (PubChem CID 70281514) has the molecular formula C27H23F2N5O2S and a molecular weight of 519.58 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-(1H-imidazol-5-ylmethyl)acetamide.

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-(1H-imidazol-5-ylmethyl)acetamide
• PubChem CID: 70281514
• Molecular Formula: C27H23F2N5O2S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1H-imidazol-5-ylmethyl)acetamide
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NCc2cnc[nH]2)c2ccccc21
• InChI: InChI=1S/C27H23F2N5O2S/c1-17-24(37-25(33-17)18-7-3-2-4-8-18)26(36)34-12-11-27(28,29)21(20-9-5-6-10-22(20)34)13-23(35)31-15-19-14-30-16-32-19/h2-10,13-14,16H,11-12,15H2,1H3,(H,30,32)(H,31,35)
• InChIKey: PTNHNZXYDYELEQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.23
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-(1H-imidazol-5-ylmethyl)acetamide?

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-(1H-imidazol-5-ylmethyl)acetamide (CID 70281514) is 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1H-imidazol-5-ylmethyl)acetamide.

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-(1H-imidazol-5-ylmethyl)acetamide?

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-(1H-imidazol-5-ylmethyl)acetamide is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NCc2cnc[nH]2)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-(1H-imidazol-5-ylmethyl)acetamide?

The InChIKey is PTNHNZXYDYELEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2S/c1-17-24(37-25(33-17)18-7-3-2-4-8-18)26(36)34-12-11-27(28,29)21(20-9-5-6-10-22(20)34)13-23(35)31-15-19-14-30-16-32-19/h2-10,13-14,16H,11-12,15H2,1H3,(H,30,32)(H,31,35).

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-(1H-imidazol-5-ylmethyl)acetamide?

2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1H-imidazol-5-ylmethyl)acetamide has a molecular weight of 519.58 g/mol, XLogP of 5.23, 5 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-(1H-imidazol-5-ylmethyl)acetamide is sourced from PubChem (CID 70281514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).