1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one

C20H28N4O4S — CID 55668973

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCC(C)(C)c1noc(CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H28N4O4S/c1-20(2,3)19-21-17(28-22-19)9-10-18(25)23-11-13-24(14-12-23)29(26,27)15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKeyNALXFBZKZDYHME-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.97
Rot. Bonds6

About 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one

1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 55668973) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID55668973
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCC(C)(C)c1noc(CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H28N4O4S/c1-20(2,3)19-21-17(28-22-19)9-10-18(25)23-11-13-24(14-12-23)29(26,27)15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKeyNALXFBZKZDYHME-UHFFFAOYSA-N
XLogP1.97
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one with MolForge

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Related Compounds

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1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 55668973) is 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one is CC(C)(C)c1noc(CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is NALXFBZKZDYHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-20(2,3)19-21-17(28-22-19)9-10-18(25)23-11-13-24(14-12-23)29(26,27)15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 420.54 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 55668973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).