4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole

C22H24F2N4O2S2 — CID 143873255

IUPAC4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4c(F)cc(S(C)=O)cc4F)cs3)CC2)nc1
InChIInChI=1S/C22H24F2N4O2S2/c1-3-14-10-25-22(26-11-14)28-6-4-15(5-7-28)21-27-16(13-31-21)12-30-20-18(23)8-17(32(2)29)9-19(20)24/h8-11,13,15H,3-7,12H2,1-2H3
InChIKeyIHDREXNYBGIRKE-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.47
Rot. Bonds7

About 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole

4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole (PubChem CID 143873255) has the molecular formula C22H24F2N4O2S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole
PubChem CID143873255
Molecular FormulaC22H24F2N4O2S2
Molecular Weight478.59 g/mol
Exact Mass478.13
IUPAC Name4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4c(F)cc(S(C)=O)cc4F)cs3)CC2)nc1
InChIInChI=1S/C22H24F2N4O2S2/c1-3-14-10-25-22(26-11-14)28-6-4-15(5-7-28)21-27-16(13-31-21)12-30-20-18(23)8-17(32(2)29)9-19(20)24/h8-11,13,15H,3-7,12H2,1-2H3
InChIKeyIHDREXNYBGIRKE-UHFFFAOYSA-N
XLogP4.47
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole (CID 143873255) is 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole is CCc1cnc(N2CCC(c3nc(COc4c(F)cc(S(C)=O)cc4F)cs3)CC2)nc1.
What is the InChIKey of 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole?
The InChIKey is IHDREXNYBGIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S2/c1-3-14-10-25-22(26-11-14)28-6-4-15(5-7-28)21-27-16(13-31-21)12-30-20-18(23)8-17(32(2)29)9-19(20)24/h8-11,13,15H,3-7,12H2,1-2H3.
What are the key properties of 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole?
4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole has a molecular weight of 478.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 143873255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).