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

C28H28F2N4O3S — CID 15552385

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

(2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 15552385) has the molecular formula C28H28F2N4O3S and a molecular weight of 538.62 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 15552385
• Molecular Formula: C28H28F2N4O3S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.19
• IUPAC Name: (2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: O=C(/C=C1/c2ccccc2N(C(=O)c2csc(-c3ccccc3)n2)CCC1(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C28H28F2N4O3S/c29-28(30)10-12-34(27(36)23-19-38-26(32-23)20-6-2-1-3-7-20)24-9-5-4-8-21(24)22(28)18-25(35)31-11-13-33-14-16-37-17-15-33/h1-9,18-19H,10-17H2,(H,31,35)/b22-18-
• InChIKey: URGAULQLKPJETQ-PYCFMQQDSA-N
• XLogP: 4.33
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.33
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-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of (2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide (CID 15552385) is (2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide.

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

The canonical SMILES for (2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide is O=C(/C=C1/c2ccccc2N(C(=O)c2csc(-c3ccccc3)n2)CCC1(F)F)NCCN1CCOCC1.

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

The InChIKey is URGAULQLKPJETQ-PYCFMQQDSA-N. The full InChI is InChI=1S/C28H28F2N4O3S/c29-28(30)10-12-34(27(36)23-19-38-26(32-23)20-6-2-1-3-7-20)24-9-5-4-8-21(24)22(28)18-25(35)31-11-13-33-14-16-37-17-15-33/h1-9,18-19H,10-17H2,(H,31,35)/b22-18-.

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

(2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 538.62 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4,4-difluoro-1-(2-phenyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 15552385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).