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

C16H19BrN4O3 — CID 24761544

IUPACethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1
InChIInChI=1S/C16H19BrN4O3/c1-2-23-16(22)21-8-6-20(7-9-21)11-14-18-19-15(24-14)12-4-3-5-13(17)10-12/h3-5,10H,2,6-9,11H2,1H3
InChIKeySEVRFJMFCCCXSE-UHFFFAOYSA-N
MW395.26 g/mol
LogP2.77
Rot. Bonds4

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

ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 24761544) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID24761544
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Nameethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1
InChIInChI=1S/C16H19BrN4O3/c1-2-23-16(22)21-8-6-20(7-9-21)11-14-18-19-15(24-14)12-4-3-5-13(17)10-12/h3-5,10H,2,6-9,11H2,1H3
InChIKeySEVRFJMFCCCXSE-UHFFFAOYSA-N
XLogP2.77
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate (CID 24761544) is ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1.
What is the InChIKey of ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SEVRFJMFCCCXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-2-23-16(22)21-8-6-20(7-9-21)11-14-18-19-15(24-14)12-4-3-5-13(17)10-12/h3-5,10H,2,6-9,11H2,1H3.
What are the key properties of ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 395.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24761544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).