3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole

C22H27N5O3S — CID 143388073

IUPAC3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole
SMILESCCc1cc(-c2noc(COC3CCN(c4ncc(C)cn4)CC3)n2)ccc1S(C)=O
InChIInChI=1S/C22H27N5O3S/c1-4-16-11-17(5-6-19(16)31(3)28)21-25-20(30-26-21)14-29-18-7-9-27(10-8-18)22-23-12-15(2)13-24-22/h5-6,11-13,18H,4,7-10,14H2,1-3H3
InChIKeyMSPGFAYATYWQIL-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.32
Rot. Bonds7

About 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole

3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole (PubChem CID 143388073) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole
PubChem CID143388073
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole
SMILESCCc1cc(-c2noc(COC3CCN(c4ncc(C)cn4)CC3)n2)ccc1S(C)=O
InChIInChI=1S/C22H27N5O3S/c1-4-16-11-17(5-6-19(16)31(3)28)21-25-20(30-26-21)14-29-18-7-9-27(10-8-18)22-23-12-15(2)13-24-22/h5-6,11-13,18H,4,7-10,14H2,1-3H3
InChIKeyMSPGFAYATYWQIL-UHFFFAOYSA-N
XLogP3.32
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole (CID 143388073) is 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole is CCc1cc(-c2noc(COC3CCN(c4ncc(C)cn4)CC3)n2)ccc1S(C)=O.
What is the InChIKey of 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The InChIKey is MSPGFAYATYWQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-16-11-17(5-6-19(16)31(3)28)21-25-20(30-26-21)14-29-18-7-9-27(10-8-18)22-23-12-15(2)13-24-22/h5-6,11-13,18H,4,7-10,14H2,1-3H3.
What are the key properties of 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole has a molecular weight of 441.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methylsulfinylphenyl)-5-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 143388073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).