2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C46H59N5O8S — CID 138534343

IUPAC2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)CCOCCOCCOCCOCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C46H59N5O8S/c1-46(2,3)16-23-56-25-27-58-29-31-59-30-28-57-26-24-55-22-15-41(52)50-20-18-49(19-21-50)39-13-11-35(12-14-39)37-9-10-38-34-51(44(54)40(38)33-37)42(36-7-5-4-6-8-36)43(53)48-45-47-17-32-60-45/h4-14,17,32-33,42H,15-16,18-31,34H2,1-3H3,(H,47,48,53)
InChIKeyCVAXZRUPTIZSKA-UHFFFAOYSA-N
MW842.07 g/mol
LogP6.70
Rot. Bonds23

About 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534343) has the molecular formula C46H59N5O8S and a molecular weight of 842.07 g/mol. Its IUPAC name is 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138534343
Molecular FormulaC46H59N5O8S
Molecular Weight842.07 g/mol
Exact Mass841.41
IUPAC Name2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)CCOCCOCCOCCOCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C46H59N5O8S/c1-46(2,3)16-23-56-25-27-58-29-31-59-30-28-57-26-24-55-22-15-41(52)50-20-18-49(19-21-50)39-13-11-35(12-14-39)37-9-10-38-34-51(44(54)40(38)33-37)42(36-7-5-4-6-8-36)43(53)48-45-47-17-32-60-45/h4-14,17,32-33,42H,15-16,18-31,34H2,1-3H3,(H,47,48,53)
InChIKeyCVAXZRUPTIZSKA-UHFFFAOYSA-N
XLogP6.70
TPSA132.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.07
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-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-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 138534343) is 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CC(C)(C)CCOCCOCCOCCOCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.
What is the InChIKey of 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is CVAXZRUPTIZSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N5O8S/c1-46(2,3)16-23-56-25-27-58-29-31-59-30-28-57-26-24-55-22-15-41(52)50-20-18-49(19-21-50)39-13-11-35(12-14-39)37-9-10-38-34-51(44(54)40(38)33-37)42(36-7-5-4-6-8-36)43(53)48-45-47-17-32-60-45/h4-14,17,32-33,42H,15-16,18-31,34H2,1-3H3,(H,47,48,53).
What are the key properties of 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 842.07 g/mol, XLogP of 6.70, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[3-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138534343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).