5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine

C52H45FN6O3S — CID 164981125

About 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine

5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine (PubChem CID 164981125) has the molecular formula C52H45FN6O3S and a molecular weight of 853.04 g/mol. Its IUPAC name is 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine
• PubChem CID: 164981125
• Molecular Formula: C52H45FN6O3S
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.33
• IUPAC Name: 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine
• SMILES: CCc1ccc(Oc2ccc(-c3ccccc3C)c(C)c2)nc1.Nc1ccc(Oc2ccc(-c3ccncc3)cc2)c(F)c1.Nc1ccc(Oc2ccc(-c3nccs3)cc2)nc1
• InChI: InChI=1S/C21H21NO.C17H13FN2O.C14H11N3OS/c1-4-17-9-12-21(22-14-17)23-18-10-11-20(16(3)13-18)19-8-6-5-7-15(19)2;18-16-11-14(19)3-6-17(16)21-15-4-1-12(2-5-15)13-7-9-20-10-8-13;15-11-3-6-13(17-9-11)18-12-4-1-10(2-5-12)14-16-7-8-19-14/h5-14H,4H2,1-3H3;1-11H,19H2;1-9H,15H2
• InChIKey: FMPTVLHUZMCLSK-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 131.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine?

The IUPAC name of 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine (CID 164981125) is 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine.

What is the SMILES notation for 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine?

The canonical SMILES for 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine is CCc1ccc(Oc2ccc(-c3ccccc3C)c(C)c2)nc1.Nc1ccc(Oc2ccc(-c3ccncc3)cc2)c(F)c1.Nc1ccc(Oc2ccc(-c3nccs3)cc2)nc1.

What is the InChIKey of 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine?

The InChIKey is FMPTVLHUZMCLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO.C17H13FN2O.C14H11N3OS/c1-4-17-9-12-21(22-14-17)23-18-10-11-20(16(3)13-18)19-8-6-5-7-15(19)2;18-16-11-14(19)3-6-17(16)21-15-4-1-12(2-5-15)13-7-9-20-10-8-13;15-11-3-6-13(17-9-11)18-12-4-1-10(2-5-12)14-16-7-8-19-14/h5-14H,4H2,1-3H3;1-11H,19H2;1-9H,15H2.

What are the key properties of 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine?

5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine has a molecular weight of 853.04 g/mol, XLogP of 13.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[3-methyl-4-(2-methylphenyl)phenoxy]pyridine;3-fluoro-4-(4-pyridin-4-ylphenoxy)aniline;6-[4-(1,3-thiazol-2-yl)phenoxy]pyridin-3-amine is sourced from PubChem (CID 164981125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).