N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

C22H20FN5O3S — CID 71053445

IUPACN-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cc(F)ccc1N1CCNCC1)c1csc(N2Cc3ccc(O)cc3C2=O)n1
InChIInChI=1S/C22H20FN5O3S/c23-14-2-4-19(27-7-5-24-6-8-27)17(9-14)25-20(30)18-12-32-22(26-18)28-11-13-1-3-15(29)10-16(13)21(28)31/h1-4,9-10,12,24,29H,5-8,11H2,(H,25,30)
InChIKeyRDRRLOMIKGIQIY-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.81
Rot. Bonds4

About N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71053445) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71053445
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC NameN-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cc(F)ccc1N1CCNCC1)c1csc(N2Cc3ccc(O)cc3C2=O)n1
InChIInChI=1S/C22H20FN5O3S/c23-14-2-4-19(27-7-5-24-6-8-27)17(9-14)25-20(30)18-12-32-22(26-18)28-11-13-1-3-15(29)10-16(13)21(28)31/h1-4,9-10,12,24,29H,5-8,11H2,(H,25,30)
InChIKeyRDRRLOMIKGIQIY-UHFFFAOYSA-N
XLogP2.81
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 71053445) is N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1cc(F)ccc1N1CCNCC1)c1csc(N2Cc3ccc(O)cc3C2=O)n1.
What is the InChIKey of N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is RDRRLOMIKGIQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c23-14-2-4-19(27-7-5-24-6-8-27)17(9-14)25-20(30)18-12-32-22(26-18)28-11-13-1-3-15(29)10-16(13)21(28)31/h1-4,9-10,12,24,29H,5-8,11H2,(H,25,30).
What are the key properties of N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71053445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).