4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C23H27F3N3O2S+ — CID 143328657

IUPAC4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc[n+](O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N3O2S/c1-2-3-4-5-6-7-13-31-21-11-10-18(14-19(21)23(24,25)26)27-22-28-20(16-32-22)17-9-8-12-29(30)15-17/h8-12,14-16,30H,2-7,13H2,1H3,(H,27,28)/q+1
InChIKeyIYBCAVADGGJKGD-UHFFFAOYSA-N
MW466.55 g/mol
LogP6.84
Rot. Bonds11

About 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 143328657) has the molecular formula C23H27F3N3O2S+ and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID143328657
Molecular FormulaC23H27F3N3O2S+
Molecular Weight466.55 g/mol
Exact Mass466.18
IUPAC Name4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc[n+](O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N3O2S/c1-2-3-4-5-6-7-13-31-21-11-10-18(14-19(21)23(24,25)26)27-22-28-20(16-32-22)17-9-8-12-29(30)15-17/h8-12,14-16,30H,2-7,13H2,1H3,(H,27,28)/q+1
InChIKeyIYBCAVADGGJKGD-UHFFFAOYSA-N
XLogP6.84
TPSA58.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 143328657) is 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3ccc[n+](O)c3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is IYBCAVADGGJKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N3O2S/c1-2-3-4-5-6-7-13-31-21-11-10-18(14-19(21)23(24,25)26)27-22-28-20(16-32-22)17-9-8-12-29(30)15-17/h8-12,14-16,30H,2-7,13H2,1H3,(H,27,28)/q+1.
What are the key properties of 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 466.55 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 143328657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).