2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C39H48N6O5S — CID 138534265

IUPAC2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C39H48N6O5S/c1-29(2)12-19-48-21-23-50-24-22-49-20-18-43-14-16-44(17-15-43)35-11-10-32(27-41-35)31-8-9-33-28-45(38(47)34(33)26-31)36(30-6-4-3-5-7-30)37(46)42-39-40-13-25-51-39/h3-11,13,25-27,29,36H,12,14-24,28H2,1-2H3,(H,40,42,46)
InChIKeyCAAJONQQFXIPPT-UHFFFAOYSA-N
MW712.92 g/mol
LogP5.76
Rot. Bonds18

About 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534265) has the molecular formula C39H48N6O5S and a molecular weight of 712.92 g/mol. Its IUPAC name is 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138534265
Molecular FormulaC39H48N6O5S
Molecular Weight712.92 g/mol
Exact Mass712.34
IUPAC Name2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C39H48N6O5S/c1-29(2)12-19-48-21-23-50-24-22-49-20-18-43-14-16-44(17-15-43)35-11-10-32(27-41-35)31-8-9-33-28-45(38(47)34(33)26-31)36(30-6-4-3-5-7-30)37(46)42-39-40-13-25-51-39/h3-11,13,25-27,29,36H,12,14-24,28H2,1-2H3,(H,40,42,46)
InChIKeyCAAJONQQFXIPPT-UHFFFAOYSA-N
XLogP5.76
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-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-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 138534265) is 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CC(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1.
What is the InChIKey of 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is CAAJONQQFXIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O5S/c1-29(2)12-19-48-21-23-50-24-22-49-20-18-43-14-16-44(17-15-43)35-11-10-32(27-41-35)31-8-9-33-28-45(38(47)34(33)26-31)36(30-6-4-3-5-7-30)37(46)42-39-40-13-25-51-39/h3-11,13,25-27,29,36H,12,14-24,28H2,1-2H3,(H,40,42,46).
What are the key properties of 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 712.92 g/mol, XLogP of 5.76, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138534265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).