1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione

C27H32N4O3 — CID 55647099

IUPAC1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)cc1
InChIInChI=1S/C27H32N4O3/c1-20-5-9-22(10-6-20)24(32)13-14-26(33)31-18-16-30(17-19-31)15-3-4-25-28-27(29-34-25)23-11-7-21(2)8-12-23/h5-12H,3-4,13-19H2,1-2H3
InChIKeyRSMLVEGGMXCLOB-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.09
Rot. Bonds9

About 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione

1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 55647099) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
PubChem CID55647099
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)cc1
InChIInChI=1S/C27H32N4O3/c1-20-5-9-22(10-6-20)24(32)13-14-26(33)31-18-16-30(17-19-31)15-3-4-25-28-27(29-34-25)23-11-7-21(2)8-12-23/h5-12H,3-4,13-19H2,1-2H3
InChIKeyRSMLVEGGMXCLOB-UHFFFAOYSA-N
XLogP4.09
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
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-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652220
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-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 55652655
[4-(diethylaminomethyl)phenyl]-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 55652719
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
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
1-(2,5-dimethylthiophen-3-yl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 24611555
[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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 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) is 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is RSMLVEGGMXCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-20-5-9-22(10-6-20)24(32)13-14-26(33)31-18-16-30(17-19-31)15-3-4-25-28-27(29-34-25)23-11-7-21(2)8-12-23/h5-12H,3-4,13-19H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione?
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 460.58 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 55647099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).