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

C23H22FN5O3S — CID 90919665

IUPACN-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cccc(F)c4N4CCNCC4)cs3)c(O)c2c1
InChIInChI=1S/C23H22FN5O3S/c1-32-15-6-5-14-12-29(22(31)16(14)11-15)23-27-19(13-33-23)21(30)26-18-4-2-3-17(24)20(18)28-9-7-25-8-10-28/h2-6,11-13,25,31H,7-10H2,1H3,(H,26,30)
InChIKeySQPGTVUQEJGXPX-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.60
Rot. Bonds5

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

N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90919665) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID90919665
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC NameN-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cccc(F)c4N4CCNCC4)cs3)c(O)c2c1
InChIInChI=1S/C23H22FN5O3S/c1-32-15-6-5-14-12-29(22(31)16(14)11-15)23-27-19(13-33-23)21(30)26-18-4-2-3-17(24)20(18)28-9-7-25-8-10-28/h2-6,11-13,25,31H,7-10H2,1H3,(H,26,30)
InChIKeySQPGTVUQEJGXPX-UHFFFAOYSA-N
XLogP3.60
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-Methoxy-1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)-N-[4-(Piperazin-1-Yl)pyridin-3-Yl]-1,3-Thiazole-4-Carboxamide
CID 24951610
N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 24954092
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332270
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
CID 59331996
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 78225445
US9796708, Example 464
CID 90420537
6-(3-methoxyphenyl)-N-(pyridin-4-yl)imidazo[2,1-b]thiazole-3-carboxamide
CID 42270089
(4-(4-Fluorophenyl)piperazin-1-yl)(6-(3-methoxyphenyl)imidazo[2,1-b]thiazol-3-yl)methanone
CID 42270073
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
N-[2-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-4-carboxamide
CID 58208456
N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 59332104
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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 90919665) is N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide is COc1ccc2cn(-c3nc(C(=O)Nc4cccc(F)c4N4CCNCC4)cs3)c(O)c2c1.
What is the InChIKey of N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is SQPGTVUQEJGXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-32-15-6-5-14-12-29(22(31)16(14)11-15)23-27-19(13-33-23)21(30)26-18-4-2-3-17(24)20(18)28-9-7-25-8-10-28/h2-6,11-13,25,31H,7-10H2,1H3,(H,26,30).
What are the key properties of N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90919665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).