N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

C23H24F3N3OS — CID 58791229

About N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 58791229) has the molecular formula C23H24F3N3OS and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
• PubChem CID: 58791229
• Molecular Formula: C23H24F3N3OS
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.16
• IUPAC Name: N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
• SMILES: CC/C=C\CCCCOc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F
• InChI: InChI=1S/C23H24F3N3OS/c1-2-3-4-5-6-7-13-30-21-11-10-18(14-19(21)23(24,25)26)28-22-29-20(16-31-22)17-9-8-12-27-15-17/h3-4,8-12,14-16H,2,5-7,13H2,1H3,(H,28,29)/b4-3-
• InChIKey: FIGASDUSTFITSP-ARJAWSKDSA-N
• XLogP: 7.48
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?

The IUPAC name of N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 58791229) is N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?

The canonical SMILES for N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CC/C=C\CCCCOc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?

The InChIKey is FIGASDUSTFITSP-ARJAWSKDSA-N. The full InChI is InChI=1S/C23H24F3N3OS/c1-2-3-4-5-6-7-13-30-21-11-10-18(14-19(21)23(24,25)26)28-22-29-20(16-31-22)17-9-8-12-27-15-17/h3-4,8-12,14-16H,2,5-7,13H2,1H3,(H,28,29)/b4-3-.

What are the key properties of N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?

N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 447.53 g/mol, XLogP of 7.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58791229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).