2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone

C26H29FN4O3S — CID 55652655

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)c(F)c1
InChIInChI=1S/C26H29FN4O3S/c1-18-5-7-20(8-6-18)26-28-24(34-29-26)4-3-11-30-12-14-31(15-13-30)25(33)17-35-23-10-9-21(19(2)32)16-22(23)27/h5-10,16H,3-4,11-15,17H2,1-2H3
InChIKeyMVOFARXUVIHMDL-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.26
Rot. Bonds9

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone

2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone (PubChem CID 55652655) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
PubChem CID55652655
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)c(F)c1
InChIInChI=1S/C26H29FN4O3S/c1-18-5-7-20(8-6-18)26-28-24(34-29-26)4-3-11-30-12-14-31(15-13-30)25(33)17-35-23-10-9-21(19(2)32)16-22(23)27/h5-10,16H,3-4,11-15,17H2,1-2H3
InChIKeyMVOFARXUVIHMDL-UHFFFAOYSA-N
XLogP4.26
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652242
2-(methylamino)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 120703681
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
2-(3,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 38443949
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 134063520
4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652220
(3-ethoxy-4-propoxyphenyl)-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 55652552
[4-(diethylaminomethyl)phenyl]-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 55652719
4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide
CID 38443794
[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 46453893
3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 112841504

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone (CID 55652655) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone is CC(=O)c1ccc(SCC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone?
The InChIKey is MVOFARXUVIHMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-18-5-7-20(8-6-18)26-28-24(34-29-26)4-3-11-30-12-14-31(15-13-30)25(33)17-35-23-10-9-21(19(2)32)16-22(23)27/h5-10,16H,3-4,11-15,17H2,1-2H3.
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone?
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone has a molecular weight of 496.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55652655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).