3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C18H18ClFN4O2S — CID 55464559

IUPAC3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2cccs2)nn1CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H18ClFN4O2S/c19-14-3-1-4-15(20)13(14)11-22-6-8-23(9-7-22)12-24-18(25)26-17(21-24)16-5-2-10-27-16/h1-5,10H,6-9,11-12H2
InChIKeyVQSPKTREXKSODV-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.13
Rot. Bonds5

About 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 55464559) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID55464559
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2cccs2)nn1CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H18ClFN4O2S/c19-14-3-1-4-15(20)13(14)11-22-6-8-23(9-7-22)12-24-18(25)26-17(21-24)16-5-2-10-27-16/h1-5,10H,6-9,11-12H2
InChIKeyVQSPKTREXKSODV-UHFFFAOYSA-N
XLogP3.13
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 55464559) is 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is O=c1oc(-c2cccs2)nn1CN1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is VQSPKTREXKSODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c19-14-3-1-4-15(20)13(14)11-22-6-8-23(9-7-22)12-24-18(25)26-17(21-24)16-5-2-10-27-16/h1-5,10H,6-9,11-12H2.
What are the key properties of 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 408.89 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 55464559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).