5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole

C25H25FN4O3S — CID 71257310

IUPAC5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole
SMILESCCc1cnc(N2CCC(c3ccc4oc(-c5ccc(S(C)(=O)=O)cc5F)nc4c3)CC2)nc1
InChIInChI=1S/C25H25FN4O3S/c1-3-16-14-27-25(28-15-16)30-10-8-17(9-11-30)18-4-7-23-22(12-18)29-24(33-23)20-6-5-19(13-21(20)26)34(2,31)32/h4-7,12-15,17H,3,8-11H2,1-2H3
InChIKeyOEEKQOXDUNDUNB-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.77
Rot. Bonds5

About 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole

5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole (PubChem CID 71257310) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole
PubChem CID71257310
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole
SMILESCCc1cnc(N2CCC(c3ccc4oc(-c5ccc(S(C)(=O)=O)cc5F)nc4c3)CC2)nc1
InChIInChI=1S/C25H25FN4O3S/c1-3-16-14-27-25(28-15-16)30-10-8-17(9-11-30)18-4-7-23-22(12-18)29-24(33-23)20-6-5-19(13-21(20)26)34(2,31)32/h4-7,12-15,17H,3,8-11H2,1-2H3
InChIKeyOEEKQOXDUNDUNB-UHFFFAOYSA-N
XLogP4.77
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole (CID 71257310) is 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole is CCc1cnc(N2CCC(c3ccc4oc(-c5ccc(S(C)(=O)=O)cc5F)nc4c3)CC2)nc1.
What is the InChIKey of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole?
The InChIKey is OEEKQOXDUNDUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-3-16-14-27-25(28-15-16)30-10-8-17(9-11-30)18-4-7-23-22(12-18)29-24(33-23)20-6-5-19(13-21(20)26)34(2,31)32/h4-7,12-15,17H,3,8-11H2,1-2H3.
What are the key properties of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole?
5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole has a molecular weight of 480.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 71257310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).