2-[[1-[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]amino]acetic acid

C30H30F2N4O4S — CID 70161508

About 2-[[1-[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]amino]acetic acid

2-[[1-[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]amino]acetic acid (PubChem CID 70161508) has the molecular formula C30H30F2N4O4S and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[[1-[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]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[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]amino]acetic acid
• PubChem CID: 70161508
• Molecular Formula: C30H30F2N4O4S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.20
• IUPAC Name: 2-[[1-[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]amino]acetic acid
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)N2CCC(NCC(=O)O)CC2)c2ccccc21
• InChI: InChI=1S/C30H30F2N4O4S/c1-19-27(41-28(34-19)20-7-3-2-4-8-20)29(40)36-16-13-30(31,32)23(22-9-5-6-10-24(22)36)17-25(37)35-14-11-21(12-15-35)33-18-26(38)39/h2-10,17,21,33H,11-16,18H2,1H3,(H,38,39)
• InChIKey: YGSOMPGYHBRGMA-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
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 2-[[1-[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]amino]acetic acid?

The IUPAC name of 2-[[1-[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]amino]acetic acid (CID 70161508) is 2-[[1-[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]amino]acetic acid.

What is the SMILES notation for 2-[[1-[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]amino]acetic acid?

The canonical SMILES for 2-[[1-[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]amino]acetic acid is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)N2CCC(NCC(=O)O)CC2)c2ccccc21.

What is the InChIKey of 2-[[1-[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]amino]acetic acid?

The InChIKey is YGSOMPGYHBRGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O4S/c1-19-27(41-28(34-19)20-7-3-2-4-8-20)29(40)36-16-13-30(31,32)23(22-9-5-6-10-24(22)36)17-25(37)35-14-11-21(12-15-35)33-18-26(38)39/h2-10,17,21,33H,11-16,18H2,1H3,(H,38,39).

What are the key properties of 2-[[1-[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]amino]acetic acid?

2-[[1-[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]amino]acetic acid has a molecular weight of 580.66 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[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]amino]acetic acid is sourced from PubChem (CID 70161508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).