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

C22H23F3N4O3S2 — CID 134350407

IUPAC2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(S(=O)(=O)C(F)(F)F)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H23F3N4O3S2/c1-2-15-11-26-21(27-12-15)29-9-7-16(8-10-29)20-28-17(14-33-20)13-32-18-3-5-19(6-4-18)34(30,31)22(23,24)25/h3-6,11-12,14,16H,2,7-10,13H2,1H3
InChIKeyDQLBTAUXWREDQE-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.75
Rot. Bonds7

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

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole (PubChem CID 134350407) has the molecular formula C22H23F3N4O3S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole
PubChem CID134350407
Molecular FormulaC22H23F3N4O3S2
Molecular Weight512.58 g/mol
Exact Mass512.12
IUPAC Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(S(=O)(=O)C(F)(F)F)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H23F3N4O3S2/c1-2-15-11-26-21(27-12-15)29-9-7-16(8-10-29)20-28-17(14-33-20)13-32-18-3-5-19(6-4-18)34(30,31)22(23,24)25/h3-6,11-12,14,16H,2,7-10,13H2,1H3
InChIKeyDQLBTAUXWREDQE-UHFFFAOYSA-N
XLogP4.75
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole (CID 134350407) is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole is CCc1cnc(N2CCC(c3nc(COc4ccc(S(=O)(=O)C(F)(F)F)cc4)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is DQLBTAUXWREDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S2/c1-2-15-11-26-21(27-12-15)29-9-7-16(8-10-29)20-28-17(14-33-20)13-32-18-3-5-19(6-4-18)34(30,31)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-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole?
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 512.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 134350407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).