3-[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]-3-hydroxypropanoic acid

C31H31F2N3O5S — CID 70161818

About 3-[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]-3-hydroxypropanoic acid

3-[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]-3-hydroxypropanoic acid (PubChem CID 70161818) has the molecular formula C31H31F2N3O5S and a molecular weight of 595.67 g/mol. Its IUPAC name is 3-[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]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-[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]-3-hydroxypropanoic acid
• PubChem CID: 70161818
• Molecular Formula: C31H31F2N3O5S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.20
• IUPAC Name: 3-[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]-3-hydroxypropanoic acid
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)N2CCC(C(O)CC(=O)O)CC2)c2ccccc21
• InChI: InChI=1S/C31H31F2N3O5S/c1-19-28(42-29(34-19)21-7-3-2-4-8-21)30(41)36-16-13-31(32,33)23(22-9-5-6-10-24(22)36)17-26(38)35-14-11-20(12-15-35)25(37)18-27(39)40/h2-10,17,20,25,37H,11-16,18H2,1H3,(H,39,40)
• InChIKey: FSTPGXMNILYJHF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	5.26
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 3-[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]-3-hydroxypropanoic acid?

The IUPAC name of 3-[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]-3-hydroxypropanoic acid (CID 70161818) is 3-[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]-3-hydroxypropanoic acid.

What is the SMILES notation for 3-[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]-3-hydroxypropanoic acid?

The canonical SMILES for 3-[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]-3-hydroxypropanoic acid is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)N2CCC(C(O)CC(=O)O)CC2)c2ccccc21.

What is the InChIKey of 3-[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]-3-hydroxypropanoic acid?

The InChIKey is FSTPGXMNILYJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O5S/c1-19-28(42-29(34-19)21-7-3-2-4-8-21)30(41)36-16-13-31(32,33)23(22-9-5-6-10-24(22)36)17-26(38)35-14-11-20(12-15-35)25(37)18-27(39)40/h2-10,17,20,25,37H,11-16,18H2,1H3,(H,39,40).

What are the key properties of 3-[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]-3-hydroxypropanoic acid?

3-[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]-3-hydroxypropanoic acid has a molecular weight of 595.67 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-3-hydroxypropanoic acid is sourced from PubChem (CID 70161818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).