1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea

C24H26F4N4O2S — CID 24896319

IUPAC1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea
SMILESCCCCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C24H26F4N4O2S/c1-2-3-4-5-6-7-13-34-19-11-10-17(14-18(19)24(26,27)28)32(22(29)33)23-31-20(21(25)35-23)16-9-8-12-30-15-16/h8-12,14-15H,2-7,13H2,1H3,(H2,29,33)
InChIKeyIYMMAKXGGQXSGL-UHFFFAOYSA-N
MW510.56 g/mol
LogP7.32
Rot. Bonds11

About 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea

1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 24896319) has the molecular formula C24H26F4N4O2S and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID24896319
Molecular FormulaC24H26F4N4O2S
Molecular Weight510.56 g/mol
Exact Mass510.17
IUPAC Name1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea
SMILESCCCCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C24H26F4N4O2S/c1-2-3-4-5-6-7-13-34-19-11-10-17(14-18(19)24(26,27)28)32(22(29)33)23-31-20(21(25)35-23)16-9-8-12-30-15-16/h8-12,14-15H,2-7,13H2,1H3,(H2,29,33)
InChIKeyIYMMAKXGGQXSGL-UHFFFAOYSA-N
XLogP7.32
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea (CID 24896319) is 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea is CCCCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IYMMAKXGGQXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O2S/c1-2-3-4-5-6-7-13-34-19-11-10-17(14-18(19)24(26,27)28)32(22(29)33)23-31-20(21(25)35-23)16-9-8-12-30-15-16/h8-12,14-15H,2-7,13H2,1H3,(H2,29,33).
What are the key properties of 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea?
1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 510.56 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24896319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).