1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone

C20H27N3O5S — CID 20860781

IUPAC1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1
InChIInChI=1S/C20H27N3O5S/c1-4-22-8-10-23(11-9-22)19(24)14-29(25,26)13-18-15(2)28-20(21-18)16-6-5-7-17(12-16)27-3/h5-7,12H,4,8-11,13-14H2,1-3H3
InChIKeyXQLJXLUHRMCCKJ-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.74
Rot. Bonds7

About 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone

1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone (PubChem CID 20860781) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
PubChem CID20860781
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1
InChIInChI=1S/C20H27N3O5S/c1-4-22-8-10-23(11-9-22)19(24)14-29(25,26)13-18-15(2)28-20(21-18)16-6-5-7-17(12-16)27-3/h5-7,12H,4,8-11,13-14H2,1-3H3
InChIKeyXQLJXLUHRMCCKJ-UHFFFAOYSA-N
XLogP1.74
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone (CID 20860781) is 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone is CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The InChIKey is XQLJXLUHRMCCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-4-22-8-10-23(11-9-22)19(24)14-29(25,26)13-18-15(2)28-20(21-18)16-6-5-7-17(12-16)27-3/h5-7,12H,4,8-11,13-14H2,1-3H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone is sourced from PubChem (CID 20860781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).