2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

C27H29N3O6S — CID 4002271

About 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 4002271) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 4002271
• Molecular Formula: C27H29N3O6S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H29N3O6S/c1-35-22-15-19(11-12-21(22)36-18-24(31)28-20-9-5-4-6-10-20)16-23-26(33)30(27(34)37-23)17-25(32)29-13-7-2-3-8-14-29/h4-6,9-12,15-16H,2-3,7-8,13-14,17-18H2,1H3,(H,28,31)
• InChIKey: BFPKOOPQFQHZJQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 4002271) is 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is BFPKOOPQFQHZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-35-22-15-19(11-12-21(22)36-18-24(31)28-20-9-5-4-6-10-20)16-23-26(33)30(27(34)37-23)17-25(32)29-13-7-2-3-8-14-29/h4-6,9-12,15-16H,2-3,7-8,13-14,17-18H2,1H3,(H,28,31).

What are the key properties of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 523.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 4002271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).