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

C22H21FN6O3S — CID 59635466

IUPAC4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1ccc2c(c1F)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
InChIInChI=1S/C22H21FN6O3S/c1-32-16-3-2-13-11-29(22(31)18(13)19(16)23)17-12-33-21(27-17)20(30)26-14-10-25-5-4-15(14)28-8-6-24-7-9-28/h2-5,10,12,24H,6-9,11H2,1H3,(H,26,30)
InChIKeyIYWZAYBZTQMOCK-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.51
Rot. Bonds5

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

4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 59635466) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID59635466
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1ccc2c(c1F)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
InChIInChI=1S/C22H21FN6O3S/c1-32-16-3-2-13-11-29(22(31)18(13)19(16)23)17-12-33-21(27-17)20(30)26-14-10-25-5-4-15(14)28-8-6-24-7-9-28/h2-5,10,12,24H,6-9,11H2,1H3,(H,26,30)
InChIKeyIYWZAYBZTQMOCK-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 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 59635466) is 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is COc1ccc2c(c1F)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.
What is the InChIKey of 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is IYWZAYBZTQMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-32-16-3-2-13-11-29(22(31)18(13)19(16)23)17-12-33-21(27-17)20(30)26-14-10-25-5-4-15(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 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-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 4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 59635466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).