4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

C22H21FN6O3S — CID 90821697

IUPAC4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1ccc2cn(-c3csc(C(=O)Nc4cnccc4N4CCNCC4)n3)c(O)c2c1F
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/h2-5,10-12,24,31H,6-9H2,1H3,(H,26,30)
InChIKeyLMMBXQJZWFTNIC-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.00
Rot. Bonds5

About 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 90821697) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID90821697
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1ccc2cn(-c3csc(C(=O)Nc4cnccc4N4CCNCC4)n3)c(O)c2c1F
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/h2-5,10-12,24,31H,6-9H2,1H3,(H,26,30)
InChIKeyLMMBXQJZWFTNIC-UHFFFAOYSA-N
XLogP3.00
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 42605535
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
Tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate
CID 90817042
N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 90919665
Tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 91069030
N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 91172631
N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 91207600
Tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 91219788
2-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 91272049
Tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 91298866
6-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 91442768

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 90821697) is 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is COc1ccc2cn(-c3csc(C(=O)Nc4cnccc4N4CCNCC4)n3)c(O)c2c1F.
What is the InChIKey of 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is LMMBXQJZWFTNIC-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/h2-5,10-12,24,31H,6-9H2,1H3,(H,26,30).
What are the key properties of 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
4-(7-fluoro-1-hydroxy-6-methoxyisoindol-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 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 90821697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).