2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide

C20H19F3N4O3S — CID 45101871

IUPAC2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)c1ccc(-c2nc(C(N)=O)c(Nc3cccc(C(O)C(F)(F)F)n3)s2)cc1
InChIInChI=1S/C20H19F3N4O3S/c1-19(2,30)11-8-6-10(7-9-11)17-27-14(16(24)29)18(31-17)26-13-5-3-4-12(25-13)15(28)20(21,22)23/h3-9,15,28,30H,1-2H3,(H2,24,29)(H,25,26)
InChIKeyDZGZLCVTRHRDNE-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide

2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 45101871) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID45101871
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)c1ccc(-c2nc(C(N)=O)c(Nc3cccc(C(O)C(F)(F)F)n3)s2)cc1
InChIInChI=1S/C20H19F3N4O3S/c1-19(2,30)11-8-6-10(7-9-11)17-27-14(16(24)29)18(31-17)26-13-5-3-4-12(25-13)15(28)20(21,22)23/h3-9,15,28,30H,1-2H3,(H2,24,29)(H,25,26)
InChIKeyDZGZLCVTRHRDNE-UHFFFAOYSA-N
XLogP3.87
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide (CID 45101871) is 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide is CC(C)(O)c1ccc(-c2nc(C(N)=O)c(Nc3cccc(C(O)C(F)(F)F)n3)s2)cc1.
What is the InChIKey of 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is DZGZLCVTRHRDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-19(2,30)11-8-6-10(7-9-11)17-27-14(16(24)29)18(31-17)26-13-5-3-4-12(25-13)15(28)20(21,22)23/h3-9,15,28,30H,1-2H3,(H2,24,29)(H,25,26).
What are the key properties of 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?
2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45101871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).