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

C35H34F2N4O2S — CID 70161729

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

N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (PubChem CID 70161729) has the molecular formula C35H34F2N4O2S and a molecular weight of 612.75 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
• PubChem CID: 70161729
• Molecular Formula: C35H34F2N4O2S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.24
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc21
• InChI: InChI=1S/C35H34F2N4O2S/c1-24-32(44-33(38-24)26-12-6-3-7-13-26)34(43)41-21-18-35(36,37)29(28-14-8-9-15-30(28)41)22-31(42)39-27-16-19-40(20-17-27)23-25-10-4-2-5-11-25/h2-15,22,27H,16-21,23H2,1H3,(H,39,42)
• InChIKey: MZSQBZLAMFBAER-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
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 N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (CID 70161729) is N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.

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

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc21.

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

The InChIKey is MZSQBZLAMFBAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O2S/c1-24-32(44-33(38-24)26-12-6-3-7-13-26)34(43)41-21-18-35(36,37)29(28-14-8-9-15-30(28)41)22-31(42)39-27-16-19-40(20-17-27)23-25-10-4-2-5-11-25/h2-15,22,27H,16-21,23H2,1H3,(H,39,42).

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

N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide has a molecular weight of 612.75 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetamide is sourced from PubChem (CID 70161729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).