5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C23H26F4N4O2S — CID 25121681

IUPAC5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1cc(Nc2nc(-c3cnc(OC)nc3)c(F)s2)ccc1C(F)(F)F
InChIInChI=1S/C23H26F4N4O2S/c1-3-4-5-6-7-8-11-33-18-12-16(9-10-17(18)23(25,26)27)30-22-31-19(20(24)34-22)15-13-28-21(32-2)29-14-15/h9-10,12-14H,3-8,11H2,1-2H3,(H,30,31)
InChIKeyVAWIMQJSOJRZIU-UHFFFAOYSA-N
MW498.55 g/mol
LogP7.25
Rot. Bonds12

About 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 25121681) has the molecular formula C23H26F4N4O2S and a molecular weight of 498.55 g/mol. Its IUPAC name is 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID25121681
Molecular FormulaC23H26F4N4O2S
Molecular Weight498.55 g/mol
Exact Mass498.17
IUPAC Name5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1cc(Nc2nc(-c3cnc(OC)nc3)c(F)s2)ccc1C(F)(F)F
InChIInChI=1S/C23H26F4N4O2S/c1-3-4-5-6-7-8-11-33-18-12-16(9-10-17(18)23(25,26)27)30-22-31-19(20(24)34-22)15-13-28-21(32-2)29-14-15/h9-10,12-14H,3-8,11H2,1-2H3,(H,30,31)
InChIKeyVAWIMQJSOJRZIU-UHFFFAOYSA-N
XLogP7.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 25121681) is 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCOc1cc(Nc2nc(-c3cnc(OC)nc3)c(F)s2)ccc1C(F)(F)F.
What is the InChIKey of 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is VAWIMQJSOJRZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O2S/c1-3-4-5-6-7-8-11-33-18-12-16(9-10-17(18)23(25,26)27)30-22-31-19(20(24)34-22)15-13-28-21(32-2)29-14-15/h9-10,12-14H,3-8,11H2,1-2H3,(H,30,31).
What are the key properties of 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 498.55 g/mol, XLogP of 7.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 25121681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).