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

C29H32FN5O5S — CID 91219788

IUPACtert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCCN(C(=O)OC(C)(C)C)CC4)cs3)c(O)c2c1
InChIInChI=1S/C29H32FN5O5S/c1-29(2,3)40-28(38)34-11-5-10-33(12-13-34)24-9-7-19(30)14-22(24)31-25(36)23-17-41-27(32-23)35-16-18-6-8-20(39-4)15-21(18)26(35)37/h6-9,14-17,37H,5,10-13H2,1-4H3,(H,31,36)
InChIKeyCZZSGVNXXGMPAX-UHFFFAOYSA-N
MW581.67 g/mol
LogP5.64
Rot. Bonds5

About 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

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 (PubChem CID 91219788) has the molecular formula C29H32FN5O5S and a molecular weight of 581.67 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]-1,4-diazepane-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]-1,4-diazepane-1-carboxylate
PubChem CID91219788
Molecular FormulaC29H32FN5O5S
Molecular Weight581.67 g/mol
Exact Mass581.21
IUPAC Nametert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCCN(C(=O)OC(C)(C)C)CC4)cs3)c(O)c2c1
InChIInChI=1S/C29H32FN5O5S/c1-29(2,3)40-28(38)34-11-5-10-33(12-13-34)24-9-7-19(30)14-22(24)31-25(36)23-17-41-27(32-23)35-16-18-6-8-20(39-4)15-21(18)26(35)37/h6-9,14-17,37H,5,10-13H2,1-4H3,(H,31,36)
InChIKeyCZZSGVNXXGMPAX-UHFFFAOYSA-N
XLogP5.64
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 59332409
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
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]-1,4-diazepane-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]-1,4-diazepane-1-carboxylate (CID 91219788) is 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.
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]-1,4-diazepane-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]-1,4-diazepane-1-carboxylate is COc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCCN(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]-1,4-diazepane-1-carboxylate?
The InChIKey is CZZSGVNXXGMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O5S/c1-29(2,3)40-28(38)34-11-5-10-33(12-13-34)24-9-7-19(30)14-22(24)31-25(36)23-17-41-27(32-23)35-16-18-6-8-20(39-4)15-21(18)26(35)37/h6-9,14-17,37H,5,10-13H2,1-4H3,(H,31,36).
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]-1,4-diazepane-1-carboxylate?
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 has a molecular weight of 581.67 g/mol, XLogP of 5.64, 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]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91219788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).