2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide

C37H32N8O5S — CID 176760668

About 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide

2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide (PubChem CID 176760668) has the molecular formula C37H32N8O5S and a molecular weight of 700.78 g/mol. Its IUPAC name is 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide
• PubChem CID: 176760668
• Molecular Formula: C37H32N8O5S
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.22
• IUPAC Name: 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide
• SMILES: [C-]#[N+]c1ccc(NC(=O)C(C)(C)n2nc(C)c(C#CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c2C)c(-c2nccs2)c1
• InChI: InChI=1S/C37H32N8O5S/c1-20-25(21(2)45(42-20)37(3,4)36(50)40-29-11-7-23(38-5)16-28(29)33-39-14-15-51-33)9-6-22-18-43(19-22)24-8-10-26-27(17-24)35(49)44(34(26)48)30-12-13-31(46)41-32(30)47/h7-8,10-11,14-17,22,30H,12-13,18-19H2,1-4H3,(H,40,50)(H,41,46,47)
• InChIKey: ZARKECLHSSLCLX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide?

The IUPAC name of 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide (CID 176760668) is 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(C)n2nc(C)c(C#CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c2C)c(-c2nccs2)c1.

What is the InChIKey of 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide?

The InChIKey is ZARKECLHSSLCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N8O5S/c1-20-25(21(2)45(42-20)37(3,4)36(50)40-29-11-7-23(38-5)16-28(29)33-39-14-15-51-33)9-6-22-18-43(19-22)24-8-10-26-27(17-24)35(49)44(34(26)48)30-12-13-31(46)41-32(30)47/h7-8,10-11,14-17,22,30H,12-13,18-19H2,1-4H3,(H,40,50)(H,41,46,47).

What are the key properties of 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide?

2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide has a molecular weight of 700.78 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]-3,5-dimethylpyrazol-1-yl]-N-[4-isocyano-2-(1,3-thiazol-2-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 176760668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).