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

C28H26F3N3O2S — CID 123767053

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
SMILESCCCCCOc1ccc(N(C(=O)Cc2ccccc2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C28H26F3N3O2S/c1-2-3-7-15-36-25-13-12-22(17-23(25)28(29,30)31)34(26(35)16-20-9-5-4-6-10-20)27-33-24(19-37-27)21-11-8-14-32-18-21/h4-6,8-14,17-19H,2-3,7,15-16H2,1H3
InChIKeyQJEPGNGUFKXPGN-UHFFFAOYSA-N
MW525.60 g/mol
LogP7.70
Rot. Bonds10

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

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 123767053) has the molecular formula C28H26F3N3O2S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
PubChem CID123767053
Molecular FormulaC28H26F3N3O2S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
SMILESCCCCCOc1ccc(N(C(=O)Cc2ccccc2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C28H26F3N3O2S/c1-2-3-7-15-36-25-13-12-22(17-23(25)28(29,30)31)34(26(35)16-20-9-5-4-6-10-20)27-33-24(19-37-27)21-11-8-14-32-18-21/h4-6,8-14,17-19H,2-3,7,15-16H2,1H3
InChIKeyQJEPGNGUFKXPGN-UHFFFAOYSA-N
XLogP7.70
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
CID 58966267
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
5-(dimethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 157240234
N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791229
(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid
CID 69091296
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

Frequently Asked Questions

What is the IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide (CID 123767053) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide is CCCCCOc1ccc(N(C(=O)Cc2ccccc2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The InChIKey is QJEPGNGUFKXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2S/c1-2-3-7-15-36-25-13-12-22(17-23(25)28(29,30)31)34(26(35)16-20-9-5-4-6-10-20)27-33-24(19-37-27)21-11-8-14-32-18-21/h4-6,8-14,17-19H,2-3,7,15-16H2,1H3.
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 525.60 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 123767053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).