2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C24H20F3N3O2S2 — CID 156849050

IUPAC2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C24H20F3N3O2S2/c1-13(2)10-19-20(15-7-5-14(6-8-15)18-4-3-9-33-18)29-23(34-19)30-21-17(22(31)32)11-16(12-28-21)24(25,26)27/h3-9,11-13H,10H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyUYUQZISNYIHEMI-UHFFFAOYSA-N
MW503.57 g/mol
LogP7.59
Rot. Bonds7

About 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849050) has the molecular formula C24H20F3N3O2S2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849050
Molecular FormulaC24H20F3N3O2S2
Molecular Weight503.57 g/mol
Exact Mass503.09
IUPAC Name2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C24H20F3N3O2S2/c1-13(2)10-19-20(15-7-5-14(6-8-15)18-4-3-9-33-18)29-23(34-19)30-21-17(22(31)32)11-16(12-28-21)24(25,26)27/h3-9,11-13H,10H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyUYUQZISNYIHEMI-UHFFFAOYSA-N
XLogP7.59
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156850169
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-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646447
2-[[5-(2-methylpropyl)-4-(3-propoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739584
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-[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
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-[[5-(5-phenylthiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 167489841
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
methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 171646341
2-[[5-cyclopropyl-4-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 166023431

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849050) is 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is UYUQZISNYIHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S2/c1-13(2)10-19-20(15-7-5-14(6-8-15)18-4-3-9-33-18)29-23(34-19)30-21-17(22(31)32)11-16(12-28-21)24(25,26)27/h3-9,11-13H,10H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 503.57 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).