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

C69H78F3N9O12S6 — CID 158306485

IUPAC2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1
InChIInChI=1S/3C23H26FN3O4S2/c3*1-3-15-11-25-23(26-12-15)31-18-6-4-16(5-7-18)22-27-17(14-32-22)13-30-21-9-8-19(10-20(21)24)33(2,28)29/h3*8-12,14,16,18H,3-7,13H2,1-2H3
InChIKeyGNDHOPOJOIPODR-UHFFFAOYSA-N
MW1474.83 g/mol
LogP14.17
Rot. Bonds24

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

2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole (PubChem CID 158306485) has the molecular formula C69H78F3N9O12S6 and a molecular weight of 1474.83 g/mol. Its IUPAC name is 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole
PubChem CID158306485
Molecular FormulaC69H78F3N9O12S6
Molecular Weight1474.83 g/mol
Exact Mass1473.40
IUPAC Name2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1
InChIInChI=1S/3C23H26FN3O4S2/c3*1-3-15-11-25-23(26-12-15)31-18-6-4-16(5-7-18)22-27-17(14-32-22)13-30-21-9-8-19(10-20(21)24)33(2,28)29/h3*8-12,14,16,18H,3-7,13H2,1-2H3
InChIKeyGNDHOPOJOIPODR-UHFFFAOYSA-N
XLogP14.17
TPSA273.81 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.83
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole with MolForge

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Related Compounds

5-Ethyl-2-{4-[4-(4-trifluoromethanesulfinyl-phenoxymethyl)-thiazol-2-yl]-piperidin-1-yl}-pyrimidine
CID 25024718
5-Ethyl-2-{4-fluoro-4-[4-(4-methanesulfonyl-phenoxymethyl)-thiazol-2-yl]-piperidin-1-yl}-pyrimidine
CID 25026513
2-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole
CID 44251689
2-[4-(5-Ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole
CID 56848411
4-[(2,6-Difluoro-4-methylsulfonylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole
CID 57986841
2-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(2-fluoro-4-methylsulfinylphenoxy)methyl]-1,3-thiazole
CID 134241274
2-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]-1,3-thiazole
CID 134350407
4-[(2,6-Difluoro-4-methylsulfinylphenoxy)methyl]-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole
CID 143873255
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
4-[[2,6-Difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole
CID 56848451
2-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
CID 25024317
2-[1-(5-Heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
CID 25025903

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole (CID 158306485) is 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole is CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.
What is the InChIKey of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The InChIKey is GNDHOPOJOIPODR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H26FN3O4S2/c3*1-3-15-11-25-23(26-12-15)31-18-6-4-16(5-7-18)22-27-17(14-32-22)13-30-21-9-8-19(10-20(21)24)33(2,28)29/h3*8-12,14,16,18H,3-7,13H2,1-2H3.
What are the key properties of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole has a molecular weight of 1474.83 g/mol, XLogP of 14.17, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 158306485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).