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

C16H18ClFN4O3 — CID 10451701

IUPACethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnc(-c3cc(Cl)ccc3F)o2)CC1
InChIInChI=1S/C16H18ClFN4O3/c1-2-24-16(23)22-7-5-21(6-8-22)10-14-19-20-15(25-14)12-9-11(17)3-4-13(12)18/h3-4,9H,2,5-8,10H2,1H3
InChIKeyUZAQSDGSKBVQJM-UHFFFAOYSA-N
MW368.80 g/mol
LogP2.80
Rot. Bonds4

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

ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 10451701) has the molecular formula C16H18ClFN4O3 and a molecular weight of 368.80 g/mol. Its IUPAC name is ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID10451701
Molecular FormulaC16H18ClFN4O3
Molecular Weight368.80 g/mol
Exact Mass368.11
IUPAC Nameethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnc(-c3cc(Cl)ccc3F)o2)CC1
InChIInChI=1S/C16H18ClFN4O3/c1-2-24-16(23)22-7-5-21(6-8-22)10-14-19-20-15(25-14)12-9-11(17)3-4-13(12)18/h3-4,9H,2,5-8,10H2,1H3
InChIKeyUZAQSDGSKBVQJM-UHFFFAOYSA-N
XLogP2.80
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate (CID 10451701) is ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nnc(-c3cc(Cl)ccc3F)o2)CC1.
What is the InChIKey of ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is UZAQSDGSKBVQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O3/c1-2-24-16(23)22-7-5-21(6-8-22)10-14-19-20-15(25-14)12-9-11(17)3-4-13(12)18/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 368.80 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10451701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).