1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone

C20H20FN3O2S — CID 91906448

IUPAC1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C20H20FN3O2S/c21-17-3-1-16(2-4-17)20-22-18(26-23-20)11-14-5-8-24(9-6-14)19(25)12-15-7-10-27-13-15/h1-4,7,10,13-14H,5-6,8-9,11-12H2
InChIKeyQQSXYNKWZACKPB-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.96
Rot. Bonds5

About 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone

1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 91906448) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID91906448
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C20H20FN3O2S/c21-17-3-1-16(2-4-17)20-22-18(26-23-20)11-14-5-8-24(9-6-14)19(25)12-15-7-10-27-13-15/h1-4,7,10,13-14H,5-6,8-9,11-12H2
InChIKeyQQSXYNKWZACKPB-UHFFFAOYSA-N
XLogP3.96
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone (CID 91906448) is 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is QQSXYNKWZACKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-17-3-1-16(2-4-17)20-22-18(26-23-20)11-14-5-8-24(9-6-14)19(25)12-15-7-10-27-13-15/h1-4,7,10,13-14H,5-6,8-9,11-12H2.
What are the key properties of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 385.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 91906448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).