2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C21H18ClF3N2O2S — CID 155946449

IUPAC2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18ClF3N2O2S/c1-13-19(30-18(26-13)12-29-17-9-7-16(22)8-10-17)20(28)27(2)11-14-3-5-15(6-4-14)21(23,24)25/h3-10H,11-12H2,1-2H3
InChIKeyBRYBSKCOFAGDLZ-UHFFFAOYSA-N
MW454.90 g/mol
LogP5.97
Rot. Bonds6

About 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 155946449) has the molecular formula C21H18ClF3N2O2S and a molecular weight of 454.90 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID155946449
Molecular FormulaC21H18ClF3N2O2S
Molecular Weight454.90 g/mol
Exact Mass454.07
IUPAC Name2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18ClF3N2O2S/c1-13-19(30-18(26-13)12-29-17-9-7-16(22)8-10-17)20(28)27(2)11-14-3-5-15(6-4-14)21(23,24)25/h3-10H,11-12H2,1-2H3
InChIKeyBRYBSKCOFAGDLZ-UHFFFAOYSA-N
XLogP5.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N,4-dimethyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 24542052
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
CID 46586534
2-[(4-chlorophenoxy)methyl]-N-cyclopropyl-4-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 46565894
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
N,4-dimethyl-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 24515264
N,4-dimethyl-N-[[4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142066180
2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55918744
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
CID 55720156
N,4-dimethyl-2-[(4-methylphenoxy)methyl]-N-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 18114084
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 52658941

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 155946449) is 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BRYBSKCOFAGDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S/c1-13-19(30-18(26-13)12-29-17-9-7-16(22)8-10-17)20(28)27(2)11-14-3-5-15(6-4-14)21(23,24)25/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 454.90 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155946449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).