3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide

C32H27FN10O9S — CID 156507976

About 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide

3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide (PubChem CID 156507976) has the molecular formula C32H27FN10O9S and a molecular weight of 746.69 g/mol. Its IUPAC name is 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide
• PubChem CID: 156507976
• Molecular Formula: C32H27FN10O9S
• Molecular Weight: 746.69 g/mol
• Exact Mass: 746.17
• IUPAC Name: 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cn(C5CN(C(=O)Nc6ccc7c(F)c(N8CC(=O)NS8(=O)=O)c(O)cc7c6)C5)nn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C32H27FN10O9S/c33-27-19-5-4-16(8-15(19)9-23(44)28(27)42-14-25(46)38-53(42,51)52)35-32(50)40-12-18(13-40)41-11-17(37-39-41)10-34-21-3-1-2-20-26(21)31(49)43(30(20)48)22-6-7-24(45)36-29(22)47/h1-5,8-9,11,18,22,34,44H,6-7,10,12-14H2,(H,35,50)(H,38,46)(H,36,45,47)
• InChIKey: HTWBXMIIAFDDFO-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 245.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.69
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide?

The IUPAC name of 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide (CID 156507976) is 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide.

What is the SMILES notation for 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide?

The canonical SMILES for 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCc4cn(C5CN(C(=O)Nc6ccc7c(F)c(N8CC(=O)NS8(=O)=O)c(O)cc7c6)C5)nn4)c3C2=O)C(=O)N1.

What is the InChIKey of 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide?

The InChIKey is HTWBXMIIAFDDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN10O9S/c33-27-19-5-4-16(8-15(19)9-23(44)28(27)42-14-25(46)38-53(42,51)52)35-32(50)40-12-18(13-40)41-11-17(37-39-41)10-34-21-3-1-2-20-26(21)31(49)43(30(20)48)22-6-7-24(45)36-29(22)47/h1-5,8-9,11,18,22,34,44H,6-7,10,12-14H2,(H,35,50)(H,38,46)(H,36,45,47).

What are the key properties of 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide?

3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide has a molecular weight of 746.69 g/mol, XLogP of 0.56, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxamide is sourced from PubChem (CID 156507976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).