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

C30H33FN4O5S — CID 90817042

IUPACtert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4C4CCCN(C(=O)OC(C)(C)C)CC4)cs3)c(O)c2c1
InChIInChI=1S/C30H33FN4O5S/c1-30(2,3)40-29(38)34-12-5-6-18(11-13-34)22-10-8-20(31)14-24(22)32-26(36)25-17-41-28(33-25)35-16-19-7-9-21(39-4)15-23(19)27(35)37/h7-10,14-18,37H,5-6,11-13H2,1-4H3,(H,32,36)
InChIKeyAWRZZGXAVDTVGX-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.70
Rot. Bonds5

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

tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate (PubChem CID 90817042) has the molecular formula C30H33FN4O5S and a molecular weight of 580.68 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]azepane-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]azepane-1-carboxylate
PubChem CID90817042
Molecular FormulaC30H33FN4O5S
Molecular Weight580.68 g/mol
Exact Mass580.22
IUPAC Nametert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4C4CCCN(C(=O)OC(C)(C)C)CC4)cs3)c(O)c2c1
InChIInChI=1S/C30H33FN4O5S/c1-30(2,3)40-29(38)34-12-5-6-18(11-13-34)22-10-8-20(31)14-24(22)32-26(36)25-17-41-28(33-25)35-16-19-7-9-21(39-4)15-23(19)27(35)37/h7-10,14-18,37H,5-6,11-13H2,1-4H3,(H,32,36)
InChIKeyAWRZZGXAVDTVGX-UHFFFAOYSA-N
XLogP6.70
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate
CID 59503801
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
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
(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-3-(2-trimethylsilylethoxymethyl)imidazolidine-2,4-dione
CID 91321233
(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91453190
N-[2-(4-aminopiperidin-1-yl)-3-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 91501146

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]azepane-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]azepane-1-carboxylate (CID 90817042) is tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-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]azepane-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]azepane-1-carboxylate is COc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4C4CCCN(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]azepane-1-carboxylate?
The InChIKey is AWRZZGXAVDTVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O5S/c1-30(2,3)40-29(38)34-12-5-6-18(11-13-34)22-10-8-20(31)14-24(22)32-26(36)25-17-41-28(33-25)35-16-19-7-9-21(39-4)15-23(19)27(35)37/h7-10,14-18,37H,5-6,11-13H2,1-4H3,(H,32,36).
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]azepane-1-carboxylate?
tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]azepane-1-carboxylate is sourced from PubChem (CID 90817042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).