2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

C25H24FN3O3S2 — CID 167489210

IUPAC2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCOc1cc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)(C)C)ccc1F
InChIInChI=1S/C25H24FN3O3S2/c1-25(2,3)12-20-21(14-7-8-17(26)18(11-14)32-4)28-24(34-20)29-22-16(23(30)31)10-15(13-27-22)19-6-5-9-33-19/h5-11,13H,12H2,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyXPRNDQIZOGRRAG-UHFFFAOYSA-N
MW497.62 g/mol
LogP7.11
Rot. Bonds7

About 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 167489210) has the molecular formula C25H24FN3O3S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
PubChem CID167489210
Molecular FormulaC25H24FN3O3S2
Molecular Weight497.62 g/mol
Exact Mass497.12
IUPAC Name2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCOc1cc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)(C)C)ccc1F
InChIInChI=1S/C25H24FN3O3S2/c1-25(2,3)12-20-21(14-7-8-17(26)18(11-14)32-4)28-24(34-20)29-22-16(23(30)31)10-15(13-27-22)19-6-5-9-33-19/h5-11,13H,12H2,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyXPRNDQIZOGRRAG-UHFFFAOYSA-N
XLogP7.11
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-ethoxy-4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489216
2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489191
2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489081
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156849739
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;ethane
CID 156849738
2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739569
2-[[5-(2-methylpropyl)-4-(3-propoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739584
2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646447
2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849050
2-[[5-cyclopropyl-4-(4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489296
2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739583
2-[[4-[4-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;N,N-dimethylmethanamine
CID 167489379

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (CID 167489210) is 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is COc1cc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)(C)C)ccc1F.
What is the InChIKey of 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The InChIKey is XPRNDQIZOGRRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S2/c1-25(2,3)12-20-21(14-7-8-17(26)18(11-14)32-4)28-24(34-20)29-22-16(23(30)31)10-15(13-27-22)19-6-5-9-33-19/h5-11,13H,12H2,1-4H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 497.62 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 167489210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).