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

C39H47N5O4S — CID 138534264

IUPAC2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)CCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C39H47N5O4S/c1-39(2,3)15-22-47-24-25-48-23-21-42-17-19-43(20-18-42)33-13-11-29(12-14-33)31-9-10-32-28-44(37(46)34(32)27-31)35(30-7-5-4-6-8-30)36(45)41-38-40-16-26-49-38/h4-14,16,26-27,35H,15,17-25,28H2,1-3H3,(H,40,41,45)
InChIKeyKBSSLAAAWRDDJM-UHFFFAOYSA-N
MW681.90 g/mol
LogP6.74
Rot. Bonds14

About 2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534264) has the molecular formula C39H47N5O4S and a molecular weight of 681.90 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138534264
Molecular FormulaC39H47N5O4S
Molecular Weight681.90 g/mol
Exact Mass681.33
IUPAC Name2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)CCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C39H47N5O4S/c1-39(2,3)15-22-47-24-25-48-23-21-42-17-19-43(20-18-42)33-13-11-29(12-14-33)31-9-10-32-28-44(37(46)34(32)27-31)35(30-7-5-4-6-8-30)36(45)41-38-40-16-26-49-38/h4-14,16,26-27,35H,15,17-25,28H2,1-3H3,(H,40,41,45)
InChIKeyKBSSLAAAWRDDJM-UHFFFAOYSA-N
XLogP6.74
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 138534264) is 2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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)CCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.
What is the InChIKey of 2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is KBSSLAAAWRDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O4S/c1-39(2,3)15-22-47-24-25-48-23-21-42-17-19-43(20-18-42)33-13-11-29(12-14-33)31-9-10-32-28-44(37(46)34(32)27-31)35(30-7-5-4-6-8-30)36(45)41-38-40-16-26-49-38/h4-14,16,26-27,35H,15,17-25,28H2,1-3H3,(H,40,41,45).
What are the key properties of 2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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 681.90 g/mol, XLogP of 6.74, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)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 138534264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).