ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate

C32H38Br2N8O6 — CID 159893934

IUPACethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2noc(-c3cccc(Br)c3)n2)CC1.CCOC(=O)N1CCN(Cc2noc(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/2C16H19BrN4O3/c2*1-2-23-16(22)21-8-6-20(7-9-21)11-14-18-15(24-19-14)12-4-3-5-13(17)10-12/h2*3-5,10H,2,6-9,11H2,1H3
InChIKeyNVCILXKYRQVNAJ-UHFFFAOYSA-N
MW790.51 g/mol
LogP5.55
Rot. Bonds8

About ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 159893934) has the molecular formula C32H38Br2N8O6 and a molecular weight of 790.51 g/mol. Its IUPAC name is ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID159893934
Molecular FormulaC32H38Br2N8O6
Molecular Weight790.51 g/mol
Exact Mass788.13
IUPAC Nameethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2noc(-c3cccc(Br)c3)n2)CC1.CCOC(=O)N1CCN(Cc2noc(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/2C16H19BrN4O3/c2*1-2-23-16(22)21-8-6-20(7-9-21)11-14-18-15(24-19-14)12-4-3-5-13(17)10-12/h2*3-5,10H,2,6-9,11H2,1H3
InChIKeyNVCILXKYRQVNAJ-UHFFFAOYSA-N
XLogP5.55
TPSA143.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 100740332
ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 129362734
4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
CID 91120942
ethyl 4-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperazine-1-carboxylate
CID 91893364
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92903005
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42692102
methyl 4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxylate
CID 47054237
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate (CID 159893934) is ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2noc(-c3cccc(Br)c3)n2)CC1.CCOC(=O)N1CCN(Cc2noc(-c3cccc(Br)c3)n2)CC1.
What is the InChIKey of ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is NVCILXKYRQVNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19BrN4O3/c2*1-2-23-16(22)21-8-6-20(7-9-21)11-14-18-15(24-19-14)12-4-3-5-13(17)10-12/h2*3-5,10H,2,6-9,11H2,1H3.
What are the key properties of ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 790.51 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 159893934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).