3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole

C18H26N4O4 — CID 120960977

IUPAC3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(CCc2nc(C3CNCCN3C)no2)c(OC)c1OC
InChIInChI=1S/C18H26N4O4/c1-22-10-9-19-11-13(22)18-20-15(26-21-18)8-6-12-5-7-14(23-2)17(25-4)16(12)24-3/h5,7,13,19H,6,8-11H2,1-4H3
InChIKeyQSYCVCTYLMDDSP-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.46
Rot. Bonds7

About 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole (PubChem CID 120960977) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole
PubChem CID120960977
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(CCc2nc(C3CNCCN3C)no2)c(OC)c1OC
InChIInChI=1S/C18H26N4O4/c1-22-10-9-19-11-13(22)18-20-15(26-21-18)8-6-12-5-7-14(23-2)17(25-4)16(12)24-3/h5,7,13,19H,6,8-11H2,1-4H3
InChIKeyQSYCVCTYLMDDSP-UHFFFAOYSA-N
XLogP1.46
TPSA81.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole (CID 120960977) is 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole is COc1ccc(CCc2nc(C3CNCCN3C)no2)c(OC)c1OC.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is QSYCVCTYLMDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-22-10-9-19-11-13(22)18-20-15(26-21-18)8-6-12-5-7-14(23-2)17(25-4)16(12)24-3/h5,7,13,19H,6,8-11H2,1-4H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 362.43 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120960977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).