4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C24H27ClF3N3OS — CID 58791870

About 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 58791870) has the molecular formula C24H27ClF3N3OS and a molecular weight of 498.01 g/mol. Its IUPAC name is 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• PubChem CID: 58791870
• Molecular Formula: C24H27ClF3N3OS
• Molecular Weight: 498.01 g/mol
• Exact Mass: 497.15
• IUPAC Name: 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• SMILES: CCCCCCCCOc1ccc(Nc2nc(-c3cnc(Cl)c(C)c3)cs2)cc1C(F)(F)F
• InChI: InChI=1S/C24H27ClF3N3OS/c1-3-4-5-6-7-8-11-32-21-10-9-18(13-19(21)24(26,27)28)30-23-31-20(15-33-23)17-12-16(2)22(25)29-14-17/h9-10,12-15H,3-8,11H2,1-2H3,(H,30,31)
• InChIKey: GBZMFODCBCZKBN-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.01
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?

The IUPAC name of 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 58791870) is 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3cnc(Cl)c(C)c3)cs2)cc1C(F)(F)F.

What is the InChIKey of 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?

The InChIKey is GBZMFODCBCZKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N3OS/c1-3-4-5-6-7-8-11-32-21-10-9-18(13-19(21)24(26,27)28)30-23-31-20(15-33-23)17-12-16(2)22(25)29-14-17/h9-10,12-15H,3-8,11H2,1-2H3,(H,30,31).

What are the key properties of 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?

4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 498.01 g/mol, XLogP of 8.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58791870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).