1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone

C20H18N6O2S — CID 86266028

IUPAC1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCCC(Cc2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C20H18N6O2S/c27-20(19-23-14-5-1-2-6-16(14)29-19)26-9-3-4-13(12-26)10-17-24-18(25-28-17)15-11-21-7-8-22-15/h1-2,5-8,11,13H,3-4,9-10,12H2
InChIKeyTXRDYKNDSQZLCY-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.23
Rot. Bonds4

About 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone

1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone (PubChem CID 86266028) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
PubChem CID86266028
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCCC(Cc2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C20H18N6O2S/c27-20(19-23-14-5-1-2-6-16(14)29-19)26-9-3-4-13(12-26)10-17-24-18(25-28-17)15-11-21-7-8-22-15/h1-2,5-8,11,13H,3-4,9-10,12H2
InChIKeyTXRDYKNDSQZLCY-UHFFFAOYSA-N
XLogP3.23
TPSA97.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone (CID 86266028) is 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone is O=C(c1nc2ccccc2s1)N1CCCC(Cc2nc(-c3cnccn3)no2)C1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is TXRDYKNDSQZLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c27-20(19-23-14-5-1-2-6-16(14)29-19)26-9-3-4-13(12-26)10-17-24-18(25-28-17)15-11-21-7-8-22-15/h1-2,5-8,11,13H,3-4,9-10,12H2.
What are the key properties of 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 406.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 86266028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).