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

C24H28N4O3S — CID 24611555

IUPAC1-(2,5-dimethylthiophen-3-yl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)CCC(=O)c4cc(C)sc4C)CC3)n2)cc1
InChIInChI=1S/C24H28N4O3S/c1-16-4-6-19(7-5-16)24-25-22(31-26-24)15-27-10-12-28(13-11-27)23(30)9-8-21(29)20-14-17(2)32-18(20)3/h4-7,14H,8-13,15H2,1-3H3
InChIKeyLVKRYLZCGIQDGB-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.03
Rot. Bonds7

About 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

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 (PubChem CID 24611555) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
PubChem CID24611555
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)CCC(=O)c4cc(C)sc4C)CC3)n2)cc1
InChIInChI=1S/C24H28N4O3S/c1-16-4-6-19(7-5-16)24-25-22(31-26-24)15-27-10-12-28(13-11-27)23(30)9-8-21(29)20-14-17(2)32-18(20)3/h4-7,14H,8-13,15H2,1-3H3
InChIKeyLVKRYLZCGIQDGB-UHFFFAOYSA-N
XLogP4.03
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
1-(2,5-dimethylphenyl)-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 30126615
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
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
N-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 24614310
4-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 134042337
N-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589397
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55791253
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2noc(CN3CCN(C(=O)CCC(=O)c4cc(C)sc4C)CC3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is LVKRYLZCGIQDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16-4-6-19(7-5-16)24-25-22(31-26-24)15-27-10-12-28(13-11-27)23(30)9-8-21(29)20-14-17(2)32-18(20)3/h4-7,14H,8-13,15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 452.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24611555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).