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]acetic acid

C30H29F2N3O4S — CID 15552384

About 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]acetic acid

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]acetic acid (PubChem CID 15552384) has the molecular formula C30H29F2N3O4S and a molecular weight of 565.64 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

• Compound Name: 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]acetic acid
• PubChem CID: 15552384
• Molecular Formula: C30H29F2N3O4S
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.18
• IUPAC Name: 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]acetic acid
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)/C(=C\C(=O)N2CCC(CC(=O)O)CC2)c2ccccc21
• InChI: InChI=1S/C30H29F2N3O4S/c1-19-27(40-28(33-19)21-7-3-2-4-8-21)29(39)35-16-13-30(31,32)23(22-9-5-6-10-24(22)35)18-25(36)34-14-11-20(12-15-34)17-26(37)38/h2-10,18,20H,11-17H2,1H3,(H,37,38)/b23-18-
• InChIKey: GWBDVFGYQMOYOS-NKFKGCMQSA-N
• XLogP: 5.90
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	5.90
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 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]acetic acid?

The IUPAC name of 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]acetic acid (CID 15552384) is 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]acetic acid.

What is the SMILES notation for 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]acetic acid?

The canonical SMILES for 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]acetic acid is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)/C(=C\C(=O)N2CCC(CC(=O)O)CC2)c2ccccc21.

What is the InChIKey of 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]acetic acid?

The InChIKey is GWBDVFGYQMOYOS-NKFKGCMQSA-N. The full InChI is InChI=1S/C30H29F2N3O4S/c1-19-27(40-28(33-19)21-7-3-2-4-8-21)29(39)35-16-13-30(31,32)23(22-9-5-6-10-24(22)35)18-25(36)34-14-11-20(12-15-34)17-26(37)38/h2-10,18,20H,11-17H2,1H3,(H,37,38)/b23-18-.

What are the key properties of 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]acetic acid?

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]acetic acid has a molecular weight of 565.64 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]acetic acid is sourced from PubChem (CID 15552384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).