2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one

C21H24N4O2S — CID 46533225

IUPAC2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-2-17(16-7-4-3-5-8-16)21(26)25-12-10-24(11-13-25)15-19-22-20(23-27-19)18-9-6-14-28-18/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyOJKPFWJZOFEZOF-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.64
Rot. Bonds6

About 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one

2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 46533225) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID46533225
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-2-17(16-7-4-3-5-8-16)21(26)25-12-10-24(11-13-25)15-19-22-20(23-27-19)18-9-6-14-28-18/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyOJKPFWJZOFEZOF-UHFFFAOYSA-N
XLogP3.64
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
N-[2-oxo-1-phenyl-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 51113226
2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55518538
2-(2-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 46581611
(S)-phenyl-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanol
CID 36669511
2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609977
N-butan-2-yl-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 134045410
2-(4-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609995
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one
CID 16606341
(E)-N-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 55528226

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one (CID 46533225) is 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one is CCC(C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is OJKPFWJZOFEZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-17(16-7-4-3-5-8-16)21(26)25-12-10-24(11-13-25)15-19-22-20(23-27-19)18-9-6-14-28-18/h3-9,14,17H,2,10-13,15H2,1H3.
What are the key properties of 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 396.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 46533225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).