tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

C28H30FN5O5S — CID 91069030

IUPACtert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCN(C(=O)OC(C)(C)C)CC4)cs3)c(O)c2c1
InChIInChI=1S/C28H30FN5O5S/c1-28(2,3)39-27(37)33-11-9-32(10-12-33)23-8-6-18(29)13-21(23)30-24(35)22-16-40-26(31-22)34-15-17-5-7-19(38-4)14-20(17)25(34)36/h5-8,13-16,36H,9-12H2,1-4H3,(H,30,35)
InChIKeySFDIQBNEBAFLLI-UHFFFAOYSA-N
MW567.64 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 91069030) has the molecular formula C28H30FN5O5S and a molecular weight of 567.64 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID91069030
Molecular FormulaC28H30FN5O5S
Molecular Weight567.64 g/mol
Exact Mass567.20
IUPAC Nametert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCN(C(=O)OC(C)(C)C)CC4)cs3)c(O)c2c1
InChIInChI=1S/C28H30FN5O5S/c1-28(2,3)39-27(37)33-11-9-32(10-12-33)23-8-6-18(29)13-21(23)30-24(35)22-16-40-26(31-22)34-15-17-5-7-19(38-4)14-20(17)25(34)36/h5-8,13-16,36H,9-12H2,1-4H3,(H,30,35)
InChIKeySFDIQBNEBAFLLI-UHFFFAOYSA-N
XLogP5.25
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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
1,1-Dimethylethyl 4-[2-[[[2-(1,3-dihydro-6-methoxy-1-oxo-2H-isoindol-2-yl)-4-thiazolyl]carbonyl]amino]-4-fluorophenyl]-1-piperazinecarboxylate
CID 59332041
(3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
CID 67414797
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
4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 90821697
N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 90919665
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is COc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCN(C(=O)OC(C)(C)C)CC4)cs3)c(O)c2c1.
What is the InChIKey of tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is SFDIQBNEBAFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5S/c1-28(2,3)39-27(37)33-11-9-32(10-12-33)23-8-6-18(29)13-21(23)30-24(35)22-16-40-26(31-22)34-15-17-5-7-19(38-4)14-20(17)25(34)36/h5-8,13-16,36H,9-12H2,1-4H3,(H,30,35).
What are the key properties of tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 567.64 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 91069030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).