(2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide

C24H28F2N4O3S — CID 59870769

About (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide

(2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 59870769) has the molecular formula C24H28F2N4O3S and a molecular weight of 490.58 g/mol. Its IUPAC name is (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 59870769
• Molecular Formula: C24H28F2N4O3S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.19
• IUPAC Name: (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: Cc1nc(C)c(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCCN3CCOCC3)c3ccccc32)s1
• InChI: InChI=1S/C24H28F2N4O3S/c1-16-22(34-17(2)28-16)23(32)30-9-7-24(25,26)19(18-5-3-4-6-20(18)30)15-21(31)27-8-10-29-11-13-33-14-12-29/h3-6,15H,7-14H2,1-2H3,(H,27,31)/b19-15-
• InChIKey: HEVJTNIYGPWNRF-CYVLTUHYSA-N
• XLogP: 3.28
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide (CID 59870769) is (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide is Cc1nc(C)c(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCCN3CCOCC3)c3ccccc32)s1.

What is the InChIKey of (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is HEVJTNIYGPWNRF-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H28F2N4O3S/c1-16-22(34-17(2)28-16)23(32)30-9-7-24(25,26)19(18-5-3-4-6-20(18)30)15-21(31)27-8-10-29-11-13-33-14-12-29/h3-6,15H,7-14H2,1-2H3,(H,27,31)/b19-15-.

What are the key properties of (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

(2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 490.58 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 59870769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).