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

C22H23F3N4OS2 — CID 25024519

IUPAC2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(SC(F)(F)F)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H23F3N4OS2/c1-2-15-11-26-21(27-12-15)29-9-7-16(8-10-29)20-28-17(14-31-20)13-30-18-3-5-19(6-4-18)32-22(23,24)25/h3-6,11-12,14,16H,2,7-10,13H2,1H3
InChIKeyNPQKIWMQMMUJFG-UHFFFAOYSA-N
MW480.58 g/mol
LogP6.07
Rot. Bonds7

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

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole (PubChem CID 25024519) has the molecular formula C22H23F3N4OS2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole
PubChem CID25024519
Molecular FormulaC22H23F3N4OS2
Molecular Weight480.58 g/mol
Exact Mass480.13
IUPAC Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(SC(F)(F)F)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H23F3N4OS2/c1-2-15-11-26-21(27-12-15)29-9-7-16(8-10-29)20-28-17(14-31-20)13-30-18-3-5-19(6-4-18)32-22(23,24)25/h3-6,11-12,14,16H,2,7-10,13H2,1H3
InChIKeyNPQKIWMQMMUJFG-UHFFFAOYSA-N
XLogP6.07
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole with MolForge

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Related Compounds

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 58317510
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;hydrobromide
CID 51347381
N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide
CID 143718419
ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 51347382
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[3-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25024318
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-N-methylmethanimine
CID 142418782
2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25025906
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide
CID 142418739
4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole;4-(triazol-1-yl)phenol
CID 162008848
4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol
CID 161117222
N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide
CID 143718385
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole
CID 129040762

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole (CID 25024519) is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole is CCc1cnc(N2CCC(c3nc(COc4ccc(SC(F)(F)F)cc4)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is NPQKIWMQMMUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS2/c1-2-15-11-26-21(27-12-15)29-9-7-16(8-10-29)20-28-17(14-31-20)13-30-18-3-5-19(6-4-18)32-22(23,24)25/h3-6,11-12,14,16H,2,7-10,13H2,1H3.
What are the key properties of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole?
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 480.58 g/mol, XLogP of 6.07, 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-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 25024519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).