2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole

C23H28N4O3 — CID 9130894

IUPAC2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CN2CCN([C@@H](C)c3nnc(-c4ccc(OC)cc4)o3)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-17(22-24-25-23(30-22)19-6-10-21(29-3)11-7-19)27-14-12-26(13-15-27)16-18-4-8-20(28-2)9-5-18/h4-11,17H,12-16H2,1-3H3/t17-/m0/s1
InChIKeyAVPJOFWKPDDZJE-KRWDZBQOSA-N
MW408.50 g/mol
LogP3.63
Rot. Bonds7

About 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 9130894) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID9130894
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CN2CCN([C@@H](C)c3nnc(-c4ccc(OC)cc4)o3)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-17(22-24-25-23(30-22)19-6-10-21(29-3)11-7-19)27-14-12-26(13-15-27)16-18-4-8-20(28-2)9-5-18/h4-11,17H,12-16H2,1-3H3/t17-/m0/s1
InChIKeyAVPJOFWKPDDZJE-KRWDZBQOSA-N
XLogP3.63
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole (CID 9130894) is 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole is COc1ccc(CN2CCN([C@@H](C)c3nnc(-c4ccc(OC)cc4)o3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is AVPJOFWKPDDZJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-17(22-24-25-23(30-22)19-6-10-21(29-3)11-7-19)27-14-12-26(13-15-27)16-18-4-8-20(28-2)9-5-18/h4-11,17H,12-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 408.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 9130894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).