4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole

C29H29F2N3O4S2 — CID 56848451

IUPAC4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole
SMILESCCc1cnc(OC2CCC(c3nc(COc4c(F)cc(-c5ccc(S(C)(=O)=O)cc5)cc4F)cs3)CC2)nc1
InChIInChI=1S/C29H29F2N3O4S2/c1-3-18-14-32-29(33-15-18)38-23-8-4-20(5-9-23)28-34-22(17-39-28)16-37-27-25(30)12-21(13-26(27)31)19-6-10-24(11-7-19)40(2,35)36/h6-7,10-15,17,20,23H,3-5,8-9,16H2,1-2H3
InChIKeyDDNSUCZODOUZDT-UHFFFAOYSA-N
MW585.70 g/mol
LogP6.53
Rot. Bonds9

About 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole

4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole (PubChem CID 56848451) has the molecular formula C29H29F2N3O4S2 and a molecular weight of 585.70 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole
PubChem CID56848451
Molecular FormulaC29H29F2N3O4S2
Molecular Weight585.70 g/mol
Exact Mass585.16
IUPAC Name4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole
SMILESCCc1cnc(OC2CCC(c3nc(COc4c(F)cc(-c5ccc(S(C)(=O)=O)cc5)cc4F)cs3)CC2)nc1
InChIInChI=1S/C29H29F2N3O4S2/c1-3-18-14-32-29(33-15-18)38-23-8-4-20(5-9-23)28-34-22(17-39-28)16-37-27-25(30)12-21(13-26(27)31)19-6-10-24(11-7-19)40(2,35)36/h6-7,10-15,17,20,23H,3-5,8-9,16H2,1-2H3
InChIKeyDDNSUCZODOUZDT-UHFFFAOYSA-N
XLogP6.53
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole?
The IUPAC name of 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole (CID 56848451) is 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole.
What is the SMILES notation for 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole?
The canonical SMILES for 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole is CCc1cnc(OC2CCC(c3nc(COc4c(F)cc(-c5ccc(S(C)(=O)=O)cc5)cc4F)cs3)CC2)nc1.
What is the InChIKey of 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole?
The InChIKey is DDNSUCZODOUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O4S2/c1-3-18-14-32-29(33-15-18)38-23-8-4-20(5-9-23)28-34-22(17-39-28)16-37-27-25(30)12-21(13-26(27)31)19-6-10-24(11-7-19)40(2,35)36/h6-7,10-15,17,20,23H,3-5,8-9,16H2,1-2H3.
What are the key properties of 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole?
4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole has a molecular weight of 585.70 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole is sourced from PubChem (CID 56848451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).