2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide

C32H35FN6O8S — CID 156517408

About 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide

2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 156517408) has the molecular formula C32H35FN6O8S and a molecular weight of 682.73 g/mol. Its IUPAC name is 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• PubChem CID: 156517408
• Molecular Formula: C32H35FN6O8S
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.22
• IUPAC Name: 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• SMILES: C=CC(Oc1ccccc1)C(NC1CCC(=O)NC1=O)N(CCC)CC(=O)Nc1ccc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2c1
• InChI: InChI=1S/C32H35FN6O8S/c1-3-14-38(31(35-23-12-13-26(41)36-32(23)44)25(4-2)47-21-8-6-5-7-9-21)17-27(42)34-20-10-11-22-19(15-20)16-24(40)30(29(22)33)39-18-28(43)37-48(39,45)46/h4-11,15-16,23,25,31,35,40H,2-3,12-14,17-18H2,1H3,(H,34,42)(H,37,43)(H,36,41,44)
• InChIKey: YGBMFIRLFIUPFK-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 186.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The IUPAC name of 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 156517408) is 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.

What is the SMILES notation for 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The canonical SMILES for 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is C=CC(Oc1ccccc1)C(NC1CCC(=O)NC1=O)N(CCC)CC(=O)Nc1ccc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2c1.

What is the InChIKey of 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The InChIKey is YGBMFIRLFIUPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O8S/c1-3-14-38(31(35-23-12-13-26(41)36-32(23)44)25(4-2)47-21-8-6-5-7-9-21)17-27(42)34-20-10-11-22-19(15-20)16-24(40)30(29(22)33)39-18-28(43)37-48(39,45)46/h4-11,15-16,23,25,31,35,40H,2-3,12-14,17-18H2,1H3,(H,34,42)(H,37,43)(H,36,41,44).

What are the key properties of 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide has a molecular weight of 682.73 g/mol, XLogP of 1.87, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2,6-dioxopiperidin-3-yl)amino]-2-phenoxybut-3-enyl]-propylamino]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is sourced from PubChem (CID 156517408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).