N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide

C22H21F3N4O3S — CID 58966267

IUPACN'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
SMILESCCCCCOc1ccc(N(C(=O)C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O3S/c1-2-3-4-10-32-18-8-7-15(11-16(18)22(23,24)25)29(20(31)19(26)30)21-28-17(13-33-21)14-6-5-9-27-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,26,30)
InChIKeyUMZIPZMNERPWKT-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.94
Rot. Bonds8

About N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide

N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide (PubChem CID 58966267) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide.

Molecular Properties

Compound NameN'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
PubChem CID58966267
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC NameN'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
SMILESCCCCCOc1ccc(N(C(=O)C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O3S/c1-2-3-4-10-32-18-8-7-15(11-16(18)22(23,24)25)29(20(31)19(26)30)21-28-17(13-33-21)14-6-5-9-27-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,26,30)
InChIKeyUMZIPZMNERPWKT-UHFFFAOYSA-N
XLogP4.94
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 24896501
1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 24896071
[2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
CID 58966288
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
N-[4-(1,1-difluorooctyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 58966366
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
N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791229
[3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate
CID 143537014
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233

Frequently Asked Questions

What is the IUPAC name of N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide?
The IUPAC name of N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide (CID 58966267) is N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide.
What is the SMILES notation for N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide?
The canonical SMILES for N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide is CCCCCOc1ccc(N(C(=O)C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide?
The InChIKey is UMZIPZMNERPWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-2-3-4-10-32-18-8-7-15(11-16(18)22(23,24)25)29(20(31)19(26)30)21-28-17(13-33-21)14-6-5-9-27-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,26,30).
What are the key properties of N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide?
N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide has a molecular weight of 478.50 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide is sourced from PubChem (CID 58966267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).