tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C27H29FN6O5S — CID 91298866

IUPACtert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc2cn(-c3csc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)c(O)c2c1F
InChIInChI=1S/C27H29FN6O5S/c1-27(2,3)39-26(37)33-11-9-32(10-12-33)18-7-8-29-13-17(18)30-23(35)24-31-20(15-40-24)34-14-16-5-6-19(38-4)22(28)21(16)25(34)36/h5-8,13-15,36H,9-12H2,1-4H3,(H,30,35)
InChIKeyNDHSMKXOEYRQGM-UHFFFAOYSA-N
MW568.63 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 91298866) has the molecular formula C27H29FN6O5S and a molecular weight of 568.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID91298866
Molecular FormulaC27H29FN6O5S
Molecular Weight568.63 g/mol
Exact Mass568.19
IUPAC Nametert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc2cn(-c3csc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)c(O)c2c1F
InChIInChI=1S/C27H29FN6O5S/c1-27(2,3)39-26(37)33-11-9-32(10-12-33)18-7-8-29-13-17(18)30-23(35)24-31-20(15-40-24)34-14-16-5-6-19(38-4)22(28)21(16)25(34)36/h5-8,13-15,36H,9-12H2,1-4H3,(H,30,35)
InChIKeyNDHSMKXOEYRQGM-UHFFFAOYSA-N
XLogP4.64
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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
N-[2-(4-aminopiperidin-1-yl)-3-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 91501146
4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 42605534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is COc1ccc2cn(-c3csc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)c(O)c2c1F.
What is the InChIKey of tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NDHSMKXOEYRQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S/c1-27(2,3)39-26(37)33-11-9-32(10-12-33)18-7-8-29-13-17(18)30-23(35)24-31-20(15-40-24)34-14-16-5-6-19(38-4)22(28)21(16)25(34)36/h5-8,13-15,36H,9-12H2,1-4H3,(H,30,35).
What are the key properties of tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 91298866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).