6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid

C21H20F3N3O3S — CID 58791994

IUPAC6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)O)cn3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O3S/c1-2-3-4-9-30-18-8-6-14(10-15(18)21(22,23)24)26-20-27-17(12-31-20)16-7-5-13(11-25-16)19(28)29/h5-8,10-12H,2-4,9H2,1H3,(H,26,27)(H,28,29)
InChIKeyNORBDOFZPDLFML-UHFFFAOYSA-N
MW451.47 g/mol
LogP6.23
Rot. Bonds9

About 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid

6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 58791994) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid
PubChem CID58791994
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)O)cn3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O3S/c1-2-3-4-9-30-18-8-6-14(10-15(18)21(22,23)24)26-20-27-17(12-31-20)16-7-5-13(11-25-16)19(28)29/h5-8,10-12H,2-4,9H2,1H3,(H,26,27)(H,28,29)
InChIKeyNORBDOFZPDLFML-UHFFFAOYSA-N
XLogP6.23
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid 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

4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
CID 58791490
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid
CID 87424031
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
CID 58791436
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
CID 87078100
N-cyclopropyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
CID 58791917
4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791870
4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791993
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
CID 58791906

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid (CID 58791994) is 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid is CCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)O)cn3)cs2)cc1C(F)(F)F.
What is the InChIKey of 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is NORBDOFZPDLFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-2-3-4-9-30-18-8-6-14(10-15(18)21(22,23)24)26-20-27-17(12-31-20)16-7-5-13(11-25-16)19(28)29/h5-8,10-12H,2-4,9H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid?
6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 451.47 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58791994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).