ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate

C32H33F2N3O4S — CID 86757741

About ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate

ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate (PubChem CID 86757741) has the molecular formula C32H33F2N3O4S and a molecular weight of 593.70 g/mol. Its IUPAC name is ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate
• PubChem CID: 86757741
• Molecular Formula: C32H33F2N3O4S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.22
• IUPAC Name: ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate
• SMILES: CCOC(=O)CC1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3sc(-c4ccccc4)nc3C)CCC2(F)F)CC1
• InChI: InChI=1S/C32H33F2N3O4S/c1-3-41-28(39)19-22-13-16-36(17-14-22)27(38)20-25-24-11-7-8-12-26(24)37(18-15-32(25,33)34)31(40)29-21(2)35-30(42-29)23-9-5-4-6-10-23/h4-12,20,22H,3,13-19H2,1-2H3/b25-20-
• InChIKey: ZPKWFDOGLBPUTR-QQTULTPQSA-N
• XLogP: 6.38
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
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 ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate (CID 86757741) is ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate?

The canonical SMILES for ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3sc(-c4ccccc4)nc3C)CCC2(F)F)CC1.

What is the InChIKey of ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate?

The InChIKey is ZPKWFDOGLBPUTR-QQTULTPQSA-N. The full InChI is InChI=1S/C32H33F2N3O4S/c1-3-41-28(39)19-22-13-16-36(17-14-22)27(38)20-25-24-11-7-8-12-26(24)37(18-15-32(25,33)34)31(40)29-21(2)35-30(42-29)23-9-5-4-6-10-23/h4-12,20,22H,3,13-19H2,1-2H3/b25-20-.

What are the key properties of ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate?

ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate has a molecular weight of 593.70 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperidin-4-yl]acetate is sourced from PubChem (CID 86757741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).