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

C17H23ClN4O3 — CID 24761525

IUPACethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(Cc2nnc(-c3ccccc3C)o2)CC1.Cl
InChIInChI=1S/C17H22N4O3.ClH/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-19-16(24-15)14-7-5-4-6-13(14)2;/h4-7H,3,8-12H2,1-2H3;1H
InChIKeyKVOJHSWRUVESSR-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.74
Rot. Bonds4

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

ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 24761525) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride
PubChem CID24761525
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Nameethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(Cc2nnc(-c3ccccc3C)o2)CC1.Cl
InChIInChI=1S/C17H22N4O3.ClH/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-19-16(24-15)14-7-5-4-6-13(14)2;/h4-7H,3,8-12H2,1-2H3;1H
InChIKeyKVOJHSWRUVESSR-UHFFFAOYSA-N
XLogP2.74
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.74
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-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride (CID 24761525) is ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(Cc2nnc(-c3ccccc3C)o2)CC1.Cl.
What is the InChIKey of ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is KVOJHSWRUVESSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.ClH/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-19-16(24-15)14-7-5-4-6-13(14)2;/h4-7H,3,8-12H2,1-2H3;1H.
What are the key properties of ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 2.74, 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-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 24761525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).