2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C38H34FN7O5S — CID 172633242

IUPAC2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2Cc3cc(CN4C[C@@H]5C[C@H]4CN5c4ccc(-c5cc(F)c6c(c5)C(=O)N(CC(=O)Nc5nccs5)C6)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C38H34FN7O5S/c39-31-13-23(12-29-30(31)19-44(36(29)50)20-34(48)42-38-40-9-10-52-38)22-2-4-25(5-3-22)45-18-26-14-27(45)17-43(26)15-21-1-6-28-24(11-21)16-46(37(28)51)32-7-8-33(47)41-35(32)49/h1-6,9-13,26-27,32H,7-8,14-20H2,(H,40,42,48)(H,41,47,49)/t26-,27-,32?/m0/s1
InChIKeyRAPDGFGINCLRQK-UUFHVHBOSA-N
MW719.80 g/mol
LogP3.77
Rot. Bonds8

About 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 172633242) has the molecular formula C38H34FN7O5S and a molecular weight of 719.80 g/mol. Its IUPAC name is 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID172633242
Molecular FormulaC38H34FN7O5S
Molecular Weight719.80 g/mol
Exact Mass719.23
IUPAC Name2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2Cc3cc(CN4C[C@@H]5C[C@H]4CN5c4ccc(-c5cc(F)c6c(c5)C(=O)N(CC(=O)Nc5nccs5)C6)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C38H34FN7O5S/c39-31-13-23(12-29-30(31)19-44(36(29)50)20-34(48)42-38-40-9-10-52-38)22-2-4-25(5-3-22)45-18-26-14-27(45)17-43(26)15-21-1-6-28-24(11-21)16-46(37(28)51)32-7-8-33(47)41-35(32)49/h1-6,9-13,26-27,32H,7-8,14-20H2,(H,40,42,48)(H,41,47,49)/t26-,27-,32?/m0/s1
InChIKeyRAPDGFGINCLRQK-UUFHVHBOSA-N
XLogP3.77
TPSA135.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.80
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 172633242) is 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2Cc3cc(CN4C[C@@H]5C[C@H]4CN5c4ccc(-c5cc(F)c6c(c5)C(=O)N(CC(=O)Nc5nccs5)C6)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is RAPDGFGINCLRQK-UUFHVHBOSA-N. The full InChI is InChI=1S/C38H34FN7O5S/c39-31-13-23(12-29-30(31)19-44(36(29)50)20-34(48)42-38-40-9-10-52-38)22-2-4-25(5-3-22)45-18-26-14-27(45)17-43(26)15-21-1-6-28-24(11-21)16-46(37(28)51)32-7-8-33(47)41-35(32)49/h1-6,9-13,26-27,32H,7-8,14-20H2,(H,40,42,48)(H,41,47,49)/t26-,27-,32?/m0/s1.
What are the key properties of 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 719.80 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(1S,4S)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 172633242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).