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

C22H21FN6O3S — CID 24953752

IUPAC2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1F)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C22H21FN6O3S/c1-32-17-3-2-13-11-29(21(31)18(13)19(17)23)22-27-15(12-33-22)20(30)26-14-10-25-5-4-16(14)28-8-6-24-7-9-28/h2-5,10,12,24H,6-9,11H2,1H3,(H,26,30)
InChIKeyOROMQXZFERBCAD-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.51
Rot. Bonds5

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

2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24953752) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-(4-fluoro-5-methoxy-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-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24953752
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1F)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C22H21FN6O3S/c1-32-17-3-2-13-11-29(21(31)18(13)19(17)23)22-27-15(12-33-22)20(30)26-14-10-25-5-4-16(14)28-8-6-24-7-9-28/h2-5,10,12,24H,6-9,11H2,1H3,(H,26,30)
InChIKeyOROMQXZFERBCAD-UHFFFAOYSA-N
XLogP2.51
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-5-methoxy-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-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24953752) is 2-(4-fluoro-5-methoxy-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-methoxy-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-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1F)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.
What is the InChIKey of 2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OROMQXZFERBCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-32-17-3-2-13-11-29(21(31)18(13)19(17)23)22-27-15(12-33-22)20(30)26-14-10-25-5-4-16(14)28-8-6-24-7-9-28/h2-5,10,12,24H,6-9,11H2,1H3,(H,26,30).
What are the key properties of 2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24953752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).