2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide

C51H50FN7O9S — CID 153470702

IUPAC2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)cc3)cc2C1=O
InChIInChI=1S/C51H50FN7O9S/c1-31-5-10-35(52)28-39(31)46(47(63)55-51-54-17-26-69-51)58-30-34-7-6-33(27-40(34)48(58)64)32-8-11-36(12-9-32)56-18-20-57(21-19-56)44(62)15-22-67-24-25-68-23-16-53-41-4-2-3-38-45(41)50(66)59(49(38)65)42-14-13-37(60)29-43(42)61/h2-12,17,26-28,42,46,53H,13-16,18-25,29-30H2,1H3,(H,54,55,63)
InChIKeyUXQGRZCPZZUWDP-UHFFFAOYSA-N
MW956.07 g/mol
LogP6.06
Rot. Bonds17

About 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 153470702) has the molecular formula C51H50FN7O9S and a molecular weight of 956.07 g/mol. Its IUPAC name is 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID153470702
Molecular FormulaC51H50FN7O9S
Molecular Weight956.07 g/mol
Exact Mass955.34
IUPAC Name2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)cc3)cc2C1=O
InChIInChI=1S/C51H50FN7O9S/c1-31-5-10-35(52)28-39(31)46(47(63)55-51-54-17-26-69-51)58-30-34-7-6-33(27-40(34)48(58)64)32-8-11-36(12-9-32)56-18-20-57(21-19-56)44(62)15-22-67-24-25-68-23-16-53-41-4-2-3-38-45(41)50(66)59(49(38)65)42-14-13-37(60)29-43(42)61/h2-12,17,26-28,42,46,53H,13-16,18-25,29-30H2,1H3,(H,54,55,63)
InChIKeyUXQGRZCPZZUWDP-UHFFFAOYSA-N
XLogP6.06
TPSA187.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.07
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-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-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 153470702) is 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)cc3)cc2C1=O.
What is the InChIKey of 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UXQGRZCPZZUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50FN7O9S/c1-31-5-10-35(52)28-39(31)46(47(63)55-51-54-17-26-69-51)58-30-34-7-6-33(27-40(34)48(58)64)32-8-11-36(12-9-32)56-18-20-57(21-19-56)44(62)15-22-67-24-25-68-23-16-53-41-4-2-3-38-45(41)50(66)59(49(38)65)42-14-13-37(60)29-43(42)61/h2-12,17,26-28,42,46,53H,13-16,18-25,29-30H2,1H3,(H,54,55,63).
What are the key properties of 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 956.07 g/mol, XLogP of 6.06, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[3-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 153470702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).