1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea

C22H21F4N3O2S — CID 24896070

IUPAC1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(F)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H21F4N3O2S/c1-2-3-4-11-31-19-10-9-16(12-17(19)22(24,25)26)29(20(27)30)21-28-18(13-32-21)14-5-7-15(23)8-6-14/h5-10,12-13H,2-4,11H2,1H3,(H2,27,30)
InChIKeyUJQVYRRSPAUHSQ-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.75
Rot. Bonds8

About 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea

1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 24896070) has the molecular formula C22H21F4N3O2S and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID24896070
Molecular FormulaC22H21F4N3O2S
Molecular Weight467.49 g/mol
Exact Mass467.13
IUPAC Name1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(F)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H21F4N3O2S/c1-2-3-4-11-31-19-10-9-16(12-17(19)22(24,25)26)29(20(27)30)21-28-18(13-32-21)14-5-7-15(23)8-6-14/h5-10,12-13H,2-4,11H2,1H3,(H2,27,30)
InChIKeyUJQVYRRSPAUHSQ-UHFFFAOYSA-N
XLogP6.75
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea (CID 24896070) is 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea is CCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(F)cc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is UJQVYRRSPAUHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2S/c1-2-3-4-11-31-19-10-9-16(12-17(19)22(24,25)26)29(20(27)30)21-28-18(13-32-21)14-5-7-15(23)8-6-14/h5-10,12-13H,2-4,11H2,1H3,(H2,27,30).
What are the key properties of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 467.49 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24896070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).