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

C29H26FN5O2S — CID 135351604

IUPAC2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3F)cc2C1=O
InChIInChI=1S/C29H26FN5O2S/c30-25-17-22(34-13-10-31-11-14-34)8-9-23(25)20-6-7-21-18-35(28(37)24(21)16-20)26(19-4-2-1-3-5-19)27(36)33-29-32-12-15-38-29/h1-9,12,15-17,26,31H,10-11,13-14,18H2,(H,32,33,36)
InChIKeyVCVHQVHFTACCQG-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.69
Rot. Bonds6

About 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135351604) has the molecular formula C29H26FN5O2S and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID135351604
Molecular FormulaC29H26FN5O2S
Molecular Weight527.63 g/mol
Exact Mass527.18
IUPAC Name2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3F)cc2C1=O
InChIInChI=1S/C29H26FN5O2S/c30-25-17-22(34-13-10-31-11-14-34)8-9-23(25)20-6-7-21-18-35(28(37)24(21)16-20)26(19-4-2-1-3-5-19)27(36)33-29-32-12-15-38-29/h1-9,12,15-17,26,31H,10-11,13-14,18H2,(H,32,33,36)
InChIKeyVCVHQVHFTACCQG-UHFFFAOYSA-N
XLogP4.69
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 135351604) is 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3F)cc2C1=O.
What is the InChIKey of 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is VCVHQVHFTACCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2S/c30-25-17-22(34-13-10-31-11-14-34)8-9-23(25)20-6-7-21-18-35(28(37)24(21)16-20)26(19-4-2-1-3-5-19)27(36)33-29-32-12-15-38-29/h1-9,12,15-17,26,31H,10-11,13-14,18H2,(H,32,33,36).
What are the key properties of 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 527.63 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135351604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).