2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

C20H25F3N2O3S — CID 56530794

IUPAC2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)N(CC(C)(C)C)CC(F)(F)F)s2)cc1OC
InChIInChI=1S/C20H25F3N2O3S/c1-12-16(18(26)25(10-19(2,3)4)11-20(21,22)23)29-17(24-12)13-7-8-14(27-5)15(9-13)28-6/h7-9H,10-11H2,1-6H3
InChIKeyOHWQUYYMFMDFFL-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.19
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (PubChem CID 56530794) has the molecular formula C20H25F3N2O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
PubChem CID56530794
Molecular FormulaC20H25F3N2O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)N(CC(C)(C)C)CC(F)(F)F)s2)cc1OC
InChIInChI=1S/C20H25F3N2O3S/c1-12-16(18(26)25(10-19(2,3)4)11-20(21,22)23)29-17(24-12)13-7-8-14(27-5)15(9-13)28-6/h7-9H,10-11H2,1-6H3
InChIKeyOHWQUYYMFMDFFL-UHFFFAOYSA-N
XLogP5.19
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (CID 56530794) is 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)N(CC(C)(C)C)CC(F)(F)F)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is OHWQUYYMFMDFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3S/c1-12-16(18(26)25(10-19(2,3)4)11-20(21,22)23)29-17(24-12)13-7-8-14(27-5)15(9-13)28-6/h7-9H,10-11H2,1-6H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56530794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).