2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one

C21H29FN4O2 — CID 42691847

IUPAC2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H29FN4O2/c1-3-5-6-16(4-2)21(27)26-13-11-25(12-14-26)15-19-23-20(28-24-19)17-7-9-18(22)10-8-17/h7-10,16H,3-6,11-15H2,1-2H3
InChIKeyOBOTWVPWRZGMKU-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.74
Rot. Bonds8

About 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one

2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one (PubChem CID 42691847) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one
PubChem CID42691847
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H29FN4O2/c1-3-5-6-16(4-2)21(27)26-13-11-25(12-14-26)15-19-23-20(28-24-19)17-7-9-18(22)10-8-17/h7-10,16H,3-6,11-15H2,1-2H3
InChIKeyOBOTWVPWRZGMKU-UHFFFAOYSA-N
XLogP3.74
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one (CID 42691847) is 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one?
The InChIKey is OBOTWVPWRZGMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-3-5-6-16(4-2)21(27)26-13-11-25(12-14-26)15-19-23-20(28-24-19)17-7-9-18(22)10-8-17/h7-10,16H,3-6,11-15H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one?
2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one has a molecular weight of 388.49 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 42691847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).