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

C24H27F3N4O2S — CID 58791644

IUPAC3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C(N)=O)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O2S/c1-2-3-4-5-6-7-13-33-20-11-10-16(14-18(20)24(25,26)27)30-23-31-19(15-34-23)17-9-8-12-29-21(17)22(28)32/h8-12,14-15H,2-7,13H2,1H3,(H2,28,32)(H,30,31)
InChIKeySIKPIHFXAAALPS-UHFFFAOYSA-N
MW492.57 g/mol
LogP6.81
Rot. Bonds12

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

3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 58791644) has the molecular formula C24H27F3N4O2S and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID58791644
Molecular FormulaC24H27F3N4O2S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC Name3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C(N)=O)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O2S/c1-2-3-4-5-6-7-13-33-20-11-10-16(14-18(20)24(25,26)27)30-23-31-19(15-34-23)17-9-8-12-29-21(17)22(28)32/h8-12,14-15H,2-7,13H2,1H3,(H2,28,32)(H,30,31)
InChIKeySIKPIHFXAAALPS-UHFFFAOYSA-N
XLogP6.81
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.81
H-Bond Donors ≤ 52
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-carboxamide?
The IUPAC name of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 58791644) is 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide is CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C(N)=O)cs2)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is SIKPIHFXAAALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2S/c1-2-3-4-5-6-7-13-33-20-11-10-16(14-18(20)24(25,26)27)30-23-31-19(15-34-23)17-9-8-12-29-21(17)22(28)32/h8-12,14-15H,2-7,13H2,1H3,(H2,28,32)(H,30,31).
What are the key properties of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 58791644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).