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

C44H56N6O5S — CID 138534300

IUPAC2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)C1CN(CCOCCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1
InChIInChI=1S/C44H56N6O5S/c1-44(2,3)37-31-48(32-37)21-23-54-25-27-55-26-24-53-22-20-47-16-18-49(19-17-47)38-13-11-33(12-14-38)35-9-10-36-30-50(42(52)39(36)29-35)40(34-7-5-4-6-8-34)41(51)46-43-45-15-28-56-43/h4-15,28-29,37,40H,16-27,30-32H2,1-3H3,(H,45,46,51)
InChIKeySGLOBYPETDKJSB-UHFFFAOYSA-N
MW781.04 g/mol
LogP6.30
Rot. Bonds18

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

2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534300) has the molecular formula C44H56N6O5S and a molecular weight of 781.04 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138534300
Molecular FormulaC44H56N6O5S
Molecular Weight781.04 g/mol
Exact Mass780.40
IUPAC Name2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)C1CN(CCOCCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1
InChIInChI=1S/C44H56N6O5S/c1-44(2,3)37-31-48(32-37)21-23-54-25-27-55-26-24-53-22-20-47-16-18-49(19-17-47)38-13-11-33(12-14-38)35-9-10-36-30-50(42(52)39(36)29-35)40(34-7-5-4-6-8-34)41(51)46-43-45-15-28-56-43/h4-15,28-29,37,40H,16-27,30-32H2,1-3H3,(H,45,46,51)
InChIKeySGLOBYPETDKJSB-UHFFFAOYSA-N
XLogP6.30
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 138534300) is 2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CC(C)(C)C1CN(CCOCCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1.
What is the InChIKey of 2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is SGLOBYPETDKJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N6O5S/c1-44(2,3)37-31-48(32-37)21-23-54-25-27-55-26-24-53-22-20-47-16-18-49(19-17-47)38-13-11-33(12-14-38)35-9-10-36-30-50(42(52)39(36)29-35)40(34-7-5-4-6-8-34)41(51)46-43-45-15-28-56-43/h4-15,28-29,37,40H,16-27,30-32H2,1-3H3,(H,45,46,51).
What are the key properties of 2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 781.04 g/mol, XLogP of 6.30, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[2-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138534300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).