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

C23H26FN3O4S2 — CID 56848411

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
InChIInChI=1S/C23H26FN3O4S2/c1-3-15-11-25-23(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/h8-12,14,16,18H,3-7,13H2,1-2H3
InChIKeyXAYNKLRKFLTLOH-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.72
Rot. Bonds8

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 56848411) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 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 CID56848411
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
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
InChIInChI=1S/C23H26FN3O4S2/c1-3-15-11-25-23(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/h8-12,14,16,18H,3-7,13H2,1-2H3
InChIKeyXAYNKLRKFLTLOH-UHFFFAOYSA-N
XLogP4.72
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 56848411) 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.
What is the InChIKey of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The InChIKey is XAYNKLRKFLTLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-3-15-11-25-23(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/h8-12,14,16,18H,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 491.61 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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 56848411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).