tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid

C41H40FN7O9S2 — CID 158127257

IUPACtert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)O)cs1)C2
InChIInChI=1S/C28H30FN5O5S.C13H10N2O4S/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;1-19-8-3-2-7-5-15(11(16)9(7)4-8)13-14-10(6-20-13)12(17)18/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,30,35);2-4,6H,5H2,1H3,(H,17,18)
InChIKeyFSIKXRLFUFWCSK-UHFFFAOYSA-N
MW857.94 g/mol
LogP6.77
Rot. Bonds8

About tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid

tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 158127257) has the molecular formula C41H40FN7O9S2 and a molecular weight of 857.94 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID158127257
Molecular FormulaC41H40FN7O9S2
Molecular Weight857.94 g/mol
Exact Mass857.23
IUPAC Nametert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)O)cs1)C2
InChIInChI=1S/C28H30FN5O5S.C13H10N2O4S/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;1-19-8-3-2-7-5-15(11(16)9(7)4-8)13-14-10(6-20-13)12(17)18/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,30,35);2-4,6H,5H2,1H3,(H,17,18)
InChIKeyFSIKXRLFUFWCSK-UHFFFAOYSA-N
XLogP6.77
TPSA184.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.94
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 162085304
tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 71602409
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 59332017
N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 143666132
N-(5-cyano-2-piperazin-1-ylphenyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;2-(3,3-dimethyl-2-oxoindol-1-yl)-N-(5-fluoro-2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(3,3-dimethyl-2-oxoindol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 159300528
tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
CID 143666047
2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24952335
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 59222348
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569538
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 113092344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid (CID 158127257) is tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid is COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)O)cs1)C2.
What is the InChIKey of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is FSIKXRLFUFWCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5S.C13H10N2O4S/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;1-19-8-3-2-7-5-15(11(16)9(7)4-8)13-14-10(6-20-13)12(17)18/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,30,35);2-4,6H,5H2,1H3,(H,17,18).
What are the key properties of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid?
tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 857.94 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158127257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).