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

C40H50N6O5S — CID 138534258

IUPAC2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)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)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C40H50N6O5S/c1-40(2,3)13-20-49-22-24-51-25-23-50-21-19-44-15-17-45(18-16-44)35-12-11-32(28-42-35)31-9-10-33-29-46(38(48)34(33)27-31)36(30-7-5-4-6-8-30)37(47)43-39-41-14-26-52-39/h4-12,14,26-28,36H,13,15-25,29H2,1-3H3,(H,41,43,47)
InChIKeySRJDRRAGJXDAPE-UHFFFAOYSA-N
MW726.94 g/mol
LogP6.15
Rot. Bonds17

About 2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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 138534258) has the molecular formula C40H50N6O5S and a molecular weight of 726.94 g/mol. Its IUPAC name is 2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138534258
Molecular FormulaC40H50N6O5S
Molecular Weight726.94 g/mol
Exact Mass726.36
IUPAC Name2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)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)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C40H50N6O5S/c1-40(2,3)13-20-49-22-24-51-25-23-50-21-19-44-15-17-45(18-16-44)35-12-11-32(28-42-35)31-9-10-33-29-46(38(48)34(33)27-31)36(30-7-5-4-6-8-30)37(47)43-39-41-14-26-52-39/h4-12,14,26-28,36H,13,15-25,29H2,1-3H3,(H,41,43,47)
InChIKeySRJDRRAGJXDAPE-UHFFFAOYSA-N
XLogP6.15
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 56.15
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-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 138534258) is 2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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)(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-(3,3-dimethylbutoxy)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 SRJDRRAGJXDAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O5S/c1-40(2,3)13-20-49-22-24-51-25-23-50-21-19-44-15-17-45(18-16-44)35-12-11-32(28-42-35)31-9-10-33-29-46(38(48)34(33)27-31)36(30-7-5-4-6-8-30)37(47)43-39-41-14-26-52-39/h4-12,14,26-28,36H,13,15-25,29H2,1-3H3,(H,41,43,47).
What are the key properties of 2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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 726.94 g/mol, XLogP of 6.15, 17 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-(3,3-dimethylbutoxy)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 138534258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).