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

C22H23F3N4O2S — CID 24896071

IUPAC1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3C)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-3-4-5-11-31-19-9-8-15(12-17(19)22(23,24)25)29(20(26)30)21-28-18(13-32-21)16-7-6-10-27-14(16)2/h6-10,12-13H,3-5,11H2,1-2H3,(H2,26,30)
InChIKeyXNPZBGSSIYIMMD-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.32
Rot. Bonds8

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

1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 24896071) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID24896071
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3C)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-3-4-5-11-31-19-9-8-15(12-17(19)22(23,24)25)29(20(26)30)21-28-18(13-32-21)16-7-6-10-27-14(16)2/h6-10,12-13H,3-5,11H2,1-2H3,(H2,26,30)
InChIKeyXNPZBGSSIYIMMD-UHFFFAOYSA-N
XLogP6.32
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.32
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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Related Compounds

N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
CID 58966267
2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 24896323
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 123767053
[2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
CID 58966288
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 24896501
1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 24896460
1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 24896119
3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
CID 58791561
1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea;5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide;1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]urea;1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]urea;1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]urea;1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 162207612
1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea;bis(5-[2-(N-carbamoyl-4-heptoxyanilino)-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide);1-[4-(cyclohexylmethoxy)-3-fluorophenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea;1-[4-(cyclohexylmethoxy)-3-fluorophenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea;3-cyclohexyl-1-(4-octoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea;1-(3-fluoro-4-pentoxyphenyl)-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea;1-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea;1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 157342364
4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791993
2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
CID 58791490

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea (CID 24896071) is 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea is CCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3C)cs2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is XNPZBGSSIYIMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-3-4-5-11-31-19-9-8-15(12-17(19)22(23,24)25)29(20(26)30)21-28-18(13-32-21)16-7-6-10-27-14(16)2/h6-10,12-13H,3-5,11H2,1-2H3,(H2,26,30).
What are the key properties of 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?
1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 464.51 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24896071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).