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

C21H19F3N2O3S — CID 24821330

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(Cc3cccc(C(F)(F)F)c3)s2)c(OC)c1
InChIInChI=1S/C21H19F3N2O3S/c1-28-16-7-6-14(17(10-16)29-2)11-26-20(27)18-12-25-19(30-18)9-13-4-3-5-15(8-13)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,26,27)
InChIKeyKTYGEYZCECCSMJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.70
Rot. Bonds7

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

N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 24821330) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID24821330
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(Cc3cccc(C(F)(F)F)c3)s2)c(OC)c1
InChIInChI=1S/C21H19F3N2O3S/c1-28-16-7-6-14(17(10-16)29-2)11-26-20(27)18-12-25-19(30-18)9-13-4-3-5-15(8-13)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,26,27)
InChIKeyKTYGEYZCECCSMJ-UHFFFAOYSA-N
XLogP4.70
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 24821330) is N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is COc1ccc(CNC(=O)c2cnc(Cc3cccc(C(F)(F)F)c3)s2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is KTYGEYZCECCSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-28-16-7-6-14(17(10-16)29-2)11-26-20(27)18-12-25-19(30-18)9-13-4-3-5-15(8-13)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,26,27).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24821330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).