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

C16H20Cl2N4O3 — CID 24761542

IUPACethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1.Cl
InChIInChI=1S/C16H19ClN4O3.ClH/c1-2-23-16(22)21-9-7-20(8-10-21)11-14-18-19-15(24-14)12-5-3-4-6-13(12)17;/h3-6H,2,7-11H2,1H3;1H
InChIKeyYTHCZQBTOPLOLE-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.09
Rot. Bonds4

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

ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 24761542) has the molecular formula C16H20Cl2N4O3 and a molecular weight of 387.27 g/mol. Its IUPAC name is ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride
PubChem CID24761542
Molecular FormulaC16H20Cl2N4O3
Molecular Weight387.27 g/mol
Exact Mass386.09
IUPAC Nameethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1.Cl
InChIInChI=1S/C16H19ClN4O3.ClH/c1-2-23-16(22)21-9-7-20(8-10-21)11-14-18-19-15(24-14)12-5-3-4-6-13(12)17;/h3-6H,2,7-11H2,1H3;1H
InChIKeyYTHCZQBTOPLOLE-UHFFFAOYSA-N
XLogP3.09
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride (CID 24761542) is ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1.Cl.
What is the InChIKey of ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is YTHCZQBTOPLOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3.ClH/c1-2-23-16(22)21-9-7-20(8-10-21)11-14-18-19-15(24-14)12-5-3-4-6-13(12)17;/h3-6H,2,7-11H2,1H3;1H.
What are the key properties of ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 387.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 24761542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).