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

C25H28N4O3 — CID 55636664

IUPAC1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C25H28N4O3/c1-18-8-10-21(11-9-18)24-26-25(32-27-24)19(2)28-14-16-29(17-15-28)23(31)13-12-22(30)20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
InChIKeyRHBPIIABXVYLNP-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.91
Rot. Bonds7

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

1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 55636664) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID55636664
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C25H28N4O3/c1-18-8-10-21(11-9-18)24-26-25(32-27-24)19(2)28-14-16-29(17-15-28)23(31)13-12-22(30)20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
InChIKeyRHBPIIABXVYLNP-UHFFFAOYSA-N
XLogP3.91
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 42952118
2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55578891
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874
2-amino-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 119855482
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
4-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119857105
7-amino-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]heptan-1-one
CID 119857095
2-(cyclopropylmethylamino)-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 119855476
2-methyl-N-[3-oxo-3-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propyl]benzamide
CID 46446055
3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 55636685
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
(1-aminocyclopropyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119855455

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione (CID 55636664) is 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione is Cc1ccc(-c2noc(C(C)N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is RHBPIIABXVYLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18-8-10-21(11-9-18)24-26-25(32-27-24)19(2)28-14-16-29(17-15-28)23(31)13-12-22(30)20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3.
What are the key properties of 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione?
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 432.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 55636664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).