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

C42H52N6O4S — CID 138534259

IUPAC2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)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(CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1
InChIInChI=1S/C42H52N6O4S/c1-42(2,3)35-29-46(30-35)21-23-52-25-24-51-22-20-45-16-18-47(19-17-45)36-13-11-31(12-14-36)33-9-10-34-28-48(40(50)37(34)27-33)38(32-7-5-4-6-8-32)39(49)44-41-43-15-26-53-41/h4-15,26-27,35,38H,16-25,28-30H2,1-3H3,(H,43,44,49)
InChIKeyJTSSCGCRWDKMNG-UHFFFAOYSA-N
MW736.98 g/mol
LogP6.28
Rot. Bonds15

About 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)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-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534259) has the molecular formula C42H52N6O4S and a molecular weight of 736.98 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)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-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138534259
Molecular FormulaC42H52N6O4S
Molecular Weight736.98 g/mol
Exact Mass736.38
IUPAC Name2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)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(CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1
InChIInChI=1S/C42H52N6O4S/c1-42(2,3)35-29-46(30-35)21-23-52-25-24-51-22-20-45-16-18-47(19-17-45)36-13-11-31(12-14-36)33-9-10-34-28-48(40(50)37(34)27-33)38(32-7-5-4-6-8-32)39(49)44-41-43-15-26-53-41/h4-15,26-27,35,38H,16-25,28-30H2,1-3H3,(H,43,44,49)
InChIKeyJTSSCGCRWDKMNG-UHFFFAOYSA-N
XLogP6.28
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.98
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)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-(3-tert-butylazetidin-1-yl)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-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 138534259) is 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)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-(3-tert-butylazetidin-1-yl)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-(3-tert-butylazetidin-1-yl)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(CCOCCOCCN2CCN(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-(3-tert-butylazetidin-1-yl)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 JTSSCGCRWDKMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O4S/c1-42(2,3)35-29-46(30-35)21-23-52-25-24-51-22-20-45-16-18-47(19-17-45)36-13-11-31(12-14-36)33-9-10-34-28-48(40(50)37(34)27-33)38(32-7-5-4-6-8-32)39(49)44-41-43-15-26-53-41/h4-15,26-27,35,38H,16-25,28-30H2,1-3H3,(H,43,44,49).
What are the key properties of 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)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-(3-tert-butylazetidin-1-yl)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 736.98 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)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 138534259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).