(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide

C27H22ClF2N5O2S — CID 44520863

About (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 44520863) has the molecular formula C27H22ClF2N5O2S and a molecular weight of 554.02 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide
• PubChem CID: 44520863
• Molecular Formula: C27H22ClF2N5O2S
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.12
• IUPAC Name: (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nccs4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C27H22ClF2N5O2S/c1-17-8-11-35(33-17)18-6-7-20(22(28)14-18)26(37)34-12-9-27(29,30)21(19-4-2-3-5-23(19)34)15-24(36)32-16-25-31-10-13-38-25/h2-8,10-11,13-15H,9,12,16H2,1H3,(H,32,36)/b21-15-
• InChIKey: KVUXXTSFKCYQJS-QNGOZBTKSA-N
• XLogP: 5.68
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	5.68
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-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 44520863) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide.

What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide?

The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nccs4)c4ccccc43)c(Cl)c2)n1.

What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide?

The InChIKey is KVUXXTSFKCYQJS-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H22ClF2N5O2S/c1-17-8-11-35(33-17)18-6-7-20(22(28)14-18)26(37)34-12-9-27(29,30)21(19-4-2-3-5-23(19)34)15-24(36)32-16-25-31-10-13-38-25/h2-8,10-11,13-15H,9,12,16H2,1H3,(H,32,36)/b21-15-.

What are the key properties of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide?

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 554.02 g/mol, XLogP of 5.68, 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-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 44520863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).