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

C22H25FN4O2S2 — CID 134241274

IUPAC2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(S(C)=O)cc4F)cs3)CC2)nc1
InChIInChI=1S/C22H25FN4O2S2/c1-3-15-11-24-22(25-12-15)27-8-6-16(7-9-27)21-26-17(14-30-21)13-29-20-5-4-18(31(2)28)10-19(20)23/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3
InChIKeyGWPPYBGYDBTCAN-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.34
Rot. Bonds7

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

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole (PubChem CID 134241274) has the molecular formula C22H25FN4O2S2 and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole
PubChem CID134241274
Molecular FormulaC22H25FN4O2S2
Molecular Weight460.60 g/mol
Exact Mass460.14
IUPAC Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(S(C)=O)cc4F)cs3)CC2)nc1
InChIInChI=1S/C22H25FN4O2S2/c1-3-15-11-24-22(25-12-15)27-8-6-16(7-9-27)21-26-17(14-30-21)13-29-20-5-4-18(31(2)28)10-19(20)23/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3
InChIKeyGWPPYBGYDBTCAN-UHFFFAOYSA-N
XLogP4.34
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole (CID 134241274) is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole is CCc1cnc(N2CCC(c3nc(COc4ccc(S(C)=O)cc4F)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole?
The InChIKey is GWPPYBGYDBTCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S2/c1-3-15-11-24-22(25-12-15)27-8-6-16(7-9-27)21-26-17(14-30-21)13-29-20-5-4-18(31(2)28)10-19(20)23/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3.
What are the key properties of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole?
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole has a molecular weight of 460.60 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 134241274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).