(4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

C20H17FN4O2S2 — CID 30215845

IUPAC(4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C20H17FN4O2S2/c21-14-3-1-4-15-13(14)11-17(29-15)20(26)25-8-6-24(7-9-25)12-18-22-19(23-27-18)16-5-2-10-28-16/h1-5,10-11H,6-9,12H2
InChIKeyIPKDBDXKIGQHER-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.11
Rot. Bonds4

About (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

(4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 30215845) has the molecular formula C20H17FN4O2S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID30215845
Molecular FormulaC20H17FN4O2S2
Molecular Weight428.51 g/mol
Exact Mass428.08
IUPAC Name(4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C20H17FN4O2S2/c21-14-3-1-4-15-13(14)11-17(29-15)20(26)25-8-6-24(7-9-25)12-18-22-19(23-27-18)16-5-2-10-28-16/h1-5,10-11H,6-9,12H2
InChIKeyIPKDBDXKIGQHER-UHFFFAOYSA-N
XLogP4.11
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (CID 30215845) is (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is O=C(c1cc2c(F)cccc2s1)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is IPKDBDXKIGQHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S2/c21-14-3-1-4-15-13(14)11-17(29-15)20(26)25-8-6-24(7-9-25)12-18-22-19(23-27-18)16-5-2-10-28-16/h1-5,10-11H,6-9,12H2.
What are the key properties of (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
(4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 428.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30215845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).