3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile

C24H25F3N4OS — CID 58791561

IUPAC3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C#N)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N4OS/c1-2-3-4-5-6-7-13-32-22-11-10-17(14-19(22)24(25,26)27)30-23-31-21(16-33-23)18-9-8-12-29-20(18)15-28/h8-12,14,16H,2-7,13H2,1H3,(H,30,31)
InChIKeySPWSRFDNHRRIAT-UHFFFAOYSA-N
MW474.55 g/mol
LogP7.58
Rot. Bonds11

About 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile

3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile (PubChem CID 58791561) has the molecular formula C24H25F3N4OS and a molecular weight of 474.55 g/mol. Its IUPAC name is 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
PubChem CID58791561
Molecular FormulaC24H25F3N4OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC Name3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C#N)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N4OS/c1-2-3-4-5-6-7-13-32-22-11-10-17(14-19(22)24(25,26)27)30-23-31-21(16-33-23)18-9-8-12-29-20(18)15-28/h8-12,14,16H,2-7,13H2,1H3,(H,30,31)
InChIKeySPWSRFDNHRRIAT-UHFFFAOYSA-N
XLogP7.58
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile (CID 58791561) is 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile is CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C#N)cs2)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The InChIKey is SPWSRFDNHRRIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4OS/c1-2-3-4-5-6-7-13-32-22-11-10-17(14-19(22)24(25,26)27)30-23-31-21(16-33-23)18-9-8-12-29-20(18)15-28/h8-12,14,16H,2-7,13H2,1H3,(H,30,31).
What are the key properties of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile has a molecular weight of 474.55 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 58791561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).