1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone

C25H25N5O4 — CID 50832596

IUPAC1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2noc(-c3cc(N4CCN(C(C)=O)CC4)nc4ccccc34)n2)c1OC
InChIInChI=1S/C25H25N5O4/c1-16(31)29-11-13-30(14-12-29)22-15-19(17-7-4-5-9-20(17)26-22)25-27-24(28-34-25)18-8-6-10-21(32-2)23(18)33-3/h4-10,15H,11-14H2,1-3H3
InChIKeyATKCXZBEAHGKBG-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone (PubChem CID 50832596) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone
PubChem CID50832596
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2noc(-c3cc(N4CCN(C(C)=O)CC4)nc4ccccc34)n2)c1OC
InChIInChI=1S/C25H25N5O4/c1-16(31)29-11-13-30(14-12-29)22-15-19(17-7-4-5-9-20(17)26-22)25-27-24(28-34-25)18-8-6-10-21(32-2)23(18)33-3/h4-10,15H,11-14H2,1-3H3
InChIKeyATKCXZBEAHGKBG-UHFFFAOYSA-N
XLogP3.64
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone (CID 50832596) is 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone is COc1cccc(-c2noc(-c3cc(N4CCN(C(C)=O)CC4)nc4ccccc34)n2)c1OC.
What is the InChIKey of 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is ATKCXZBEAHGKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-16(31)29-11-13-30(14-12-29)22-15-19(17-7-4-5-9-20(17)26-22)25-27-24(28-34-25)18-8-6-10-21(32-2)23(18)33-3/h4-10,15H,11-14H2,1-3H3.
What are the key properties of 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 459.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 50832596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).