4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C15H15F3N6O2S — CID 71793222

IUPAC4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C15H15F3N6O2S/c1-9-10(27-13(20-9)23-6-3-4-7-23)11(25)19-5-8-24-14(26)22(2)12(21-24)15(16,17)18/h3-4,6-7H,5,8H2,1-2H3,(H,19,25)
InChIKeyPASXGFFTBXSCGN-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.59
Rot. Bonds5

About 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 71793222) has the molecular formula C15H15F3N6O2S and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID71793222
Molecular FormulaC15H15F3N6O2S
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C15H15F3N6O2S/c1-9-10(27-13(20-9)23-6-3-4-7-23)11(25)19-5-8-24-14(26)22(2)12(21-24)15(16,17)18/h3-4,6-7H,5,8H2,1-2H3,(H,19,25)
InChIKeyPASXGFFTBXSCGN-UHFFFAOYSA-N
XLogP1.59
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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N-(2-(6-oxopyridazin-1(6H)-yl)ethyl)-2-(1H-pyrrol-1-yl)thiazole-4-carboxamide
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N,4-dimethyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
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4-methyl-N-(2-(4-methyl-5-oxo-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-2-(1H-pyrrol-1-yl)thiazole-5-carboxamide
CID 71793303
N-(2-((6-(1H-pyrrol-1-yl)pyridazin-3-yl)amino)ethyl)-2,4-dimethylthiazole-5-carboxamide
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4-methyl-N-(2-(6-oxo-3-(1H-1,2,4-triazol-1-yl)pyridazin-1(6H)-yl)ethyl)-2-(1H-pyrrol-1-yl)thiazole-5-carboxamide
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4-cyclopropyl-1-methyl-3-(1-(4-methyl-2-(1H-pyrrol-1-yl)thiazole-5-carbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 76146430
2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
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2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxoimidazolidin-1-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
CID 66661608
4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 141247240

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 71793222) is 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is Cc1nc(-n2cccc2)sc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is PASXGFFTBXSCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O2S/c1-9-10(27-13(20-9)23-6-3-4-7-23)11(25)19-5-8-24-14(26)22(2)12(21-24)15(16,17)18/h3-4,6-7H,5,8H2,1-2H3,(H,19,25).
What are the key properties of 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71793222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).