5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole

C28H29N3O2 — CID 142647992

IUPAC5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole
SMILESc1ccc(CN2CCN(CCc3cc(-c4cccc(Oc5ccccc5)c4)no3)CC2)cc1
InChIInChI=1S/C28H29N3O2/c1-3-8-23(9-4-1)22-31-18-16-30(17-19-31)15-14-27-21-28(29-33-27)24-10-7-13-26(20-24)32-25-11-5-2-6-12-25/h1-13,20-21H,14-19,22H2
InChIKeyILWFDYAPHJHCEM-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.49
Rot. Bonds8

About 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole

5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole (PubChem CID 142647992) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole
PubChem CID142647992
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole
SMILESc1ccc(CN2CCN(CCc3cc(-c4cccc(Oc5ccccc5)c4)no3)CC2)cc1
InChIInChI=1S/C28H29N3O2/c1-3-8-23(9-4-1)22-31-18-16-30(17-19-31)15-14-27-21-28(29-33-27)24-10-7-13-26(20-24)32-25-11-5-2-6-12-25/h1-13,20-21H,14-19,22H2
InChIKeyILWFDYAPHJHCEM-UHFFFAOYSA-N
XLogP5.49
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
5-[3-(4-benzylpiperazin-1-yl)propyl]-3-(1,3-thiazol-2-yl)-1,2-oxazole
CID 10133646
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole
CID 18377472
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
1-[3-(3-phenoxyphenyl)-1,2-oxazol-5-yl]ethanamine
CID 114420236
4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 26328797
4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(3-phenylpropyl)piperidin-4-ol
CID 23724014
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole
CID 22727335
3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
CID 28720911
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
5-[2-(4-phenylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2-oxazole
CID 142647972
(4-benzylpiperazin-1-yl)-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanone
CID 90503696

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole (CID 142647992) is 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole is c1ccc(CN2CCN(CCc3cc(-c4cccc(Oc5ccccc5)c4)no3)CC2)cc1.
What is the InChIKey of 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole?
The InChIKey is ILWFDYAPHJHCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-3-8-23(9-4-1)22-31-18-16-30(17-19-31)15-14-27-21-28(29-33-27)24-10-7-13-26(20-24)32-25-11-5-2-6-12-25/h1-13,20-21H,14-19,22H2.
What are the key properties of 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole?
5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole has a molecular weight of 439.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 142647992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).