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

C21H19FN6O3S — CID 71053486

IUPAC2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(O)c(F)c3C2=O)n1
InChIInChI=1S/C21H19FN6O3S/c22-18-16(29)2-1-12-10-28(20(31)17(12)18)21-26-14(11-32-21)19(30)25-13-9-24-4-3-15(13)27-7-5-23-6-8-27/h1-4,9,11,23,29H,5-8,10H2,(H,25,30)
InChIKeyHSFWSTVUBPCMAT-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.21
Rot. Bonds4

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

2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 71053486) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID71053486
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC Name2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(O)c(F)c3C2=O)n1
InChIInChI=1S/C21H19FN6O3S/c22-18-16(29)2-1-12-10-28(20(31)17(12)18)21-26-14(11-32-21)19(30)25-13-9-24-4-3-15(13)27-7-5-23-6-8-27/h1-4,9,11,23,29H,5-8,10H2,(H,25,30)
InChIKeyHSFWSTVUBPCMAT-UHFFFAOYSA-N
XLogP2.21
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 71053486) is 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(O)c(F)c3C2=O)n1.
What is the InChIKey of 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HSFWSTVUBPCMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c22-18-16(29)2-1-12-10-28(20(31)17(12)18)21-26-14(11-32-21)19(30)25-13-9-24-4-3-15(13)27-7-5-23-6-8-27/h1-4,9,11,23,29H,5-8,10H2,(H,25,30).
What are the key properties of 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).