1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one

C19H26N4O4S — CID 52667639

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCCc1noc(CCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H26N4O4S/c1-2-17-20-18(27-21-17)9-6-10-19(24)22-11-13-23(14-12-22)28(25,26)15-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
InChIKeyVAEDFSBGZKZILU-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.63
Rot. Bonds8

About 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one

1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 52667639) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID52667639
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCCc1noc(CCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H26N4O4S/c1-2-17-20-18(27-21-17)9-6-10-19(24)22-11-13-23(14-12-22)28(25,26)15-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
InChIKeyVAEDFSBGZKZILU-UHFFFAOYSA-N
XLogP1.63
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55668973
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 55835212
1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
CID 27757239
N-[1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 55822643
1-(4-benzylsulfonylpiperazin-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 136523299
1-(4-benzylsulfonylpiperazin-1-yl)-3-naphthalen-2-ylpropan-1-one
CID 52687569
1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126780409
N-benzyl-N-ethyl-3-[3-[(4-pentanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 20918424
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 94382267
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 46354987
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 52667639) is 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one is CCc1noc(CCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is VAEDFSBGZKZILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-2-17-20-18(27-21-17)9-6-10-19(24)22-11-13-23(14-12-22)28(25,26)15-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 406.51 g/mol, XLogP of 1.63, 8 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)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 52667639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).