N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide

C22H15F3N4O3S — CID 25282247

IUPACN-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C22H15F3N4O3S/c1-12-7-19(27-20(30)14-3-2-4-15(8-14)22(23,24)25)29(28-12)21-26-16(10-33-21)13-5-6-17-18(9-13)32-11-31-17/h2-10H,11H2,1H3,(H,27,30)
InChIKeyZGEHZPOONRJVHB-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.30
Rot. Bonds4

About N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide

N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 25282247) has the molecular formula C22H15F3N4O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID25282247
Molecular FormulaC22H15F3N4O3S
Molecular Weight472.45 g/mol
Exact Mass472.08
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C22H15F3N4O3S/c1-12-7-19(27-20(30)14-3-2-4-15(8-14)22(23,24)25)29(28-12)21-26-16(10-33-21)13-5-6-17-18(9-13)32-11-31-17/h2-10H,11H2,1H3,(H,27,30)
InChIKeyZGEHZPOONRJVHB-UHFFFAOYSA-N
XLogP5.30
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-Acetylphenyl)-2-{4-[(2H-1,3-benzodioxol-5-YL)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-4-methyl-1,3-thiazole-5-carboxamide
CID 16015340
N-(3-Acetylphenyl)-2-{4-[(2H-1,3-benzodioxol-5-YL)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-4-methyl-1,3-thiazole-5-carboxamide
CID 16015344
2-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-N-(3,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16015035
2-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-N-(2-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16015039
N-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]benzamide
CID 136042383
2-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-N-(2,6-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16015031
2-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-N-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16015037
2-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-N-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16015336
N-(2-(2-(3,4-dimethoxyphenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)-3-(trifluoromethyl)benzamide
CID 18564667
2-(3,4-dimethoxyphenyl)-N-(1-(4-(4-fluorophenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)acetamide
CID 25281896
2,6-difluoro-N-(1-(4-(3-methoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)benzamide
CID 25281974
2-(4-fluorophenyl)-N-(1-(4-(3-methoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)acetamide
CID 25281994

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide (CID 25282247) is N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZGEHZPOONRJVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3S/c1-12-7-19(27-20(30)14-3-2-4-15(8-14)22(23,24)25)29(28-12)21-26-16(10-33-21)13-5-6-17-18(9-13)32-11-31-17/h2-10H,11H2,1H3,(H,27,30).
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide?
N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 472.45 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25282247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).