3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one

C23H26N4O4 — CID 25241701

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)n2)cc1
InChIInChI=1S/C23H26N4O4/c1-29-19-8-6-17(7-9-19)23-24-21(31-25-23)10-11-22(28)27-14-12-26(13-15-27)18-4-3-5-20(16-18)30-2/h3-9,16H,10-15H2,1-2H3
InChIKeyXZIUTMPYHRWKFZ-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.04
Rot. Bonds7

About 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 25241701) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID25241701
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)n2)cc1
InChIInChI=1S/C23H26N4O4/c1-29-19-8-6-17(7-9-19)23-24-21(31-25-23)10-11-22(28)27-14-12-26(13-15-27)18-4-3-5-20(16-18)30-2/h3-9,16H,10-15H2,1-2H3
InChIKeyXZIUTMPYHRWKFZ-UHFFFAOYSA-N
XLogP3.04
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 25241701) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XZIUTMPYHRWKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-29-19-8-6-17(7-9-19)23-24-21(31-25-23)10-11-22(28)27-14-12-26(13-15-27)18-4-3-5-20(16-18)30-2/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 422.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 25241701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).