1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone

C20H18N6O2S — CID 99993802

About 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone

1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone (PubChem CID 99993802) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 99993802
• Molecular Formula: C20H18N6O2S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.12
• IUPAC Name: 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccc2ncsc2c1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1
• InChI: InChI=1S/C20H18N6O2S/c27-20(14-3-4-15-17(9-14)29-12-23-15)26-7-1-2-13(11-26)8-18-24-19(25-28-18)16-10-21-5-6-22-16/h3-6,9-10,12-13H,1-2,7-8,11H2/t13-/m1/s1
• InChIKey: XWTHJEPNDSRVDI-CYBMUJFWSA-N
• XLogP: 3.23
• TPSA: 97.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone (CID 99993802) is 1,3-benzothiazol-6-yl-[(3R)-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-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1.

What is the InChIKey of 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is XWTHJEPNDSRVDI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N6O2S/c27-20(14-3-4-15-17(9-14)29-12-23-15)26-7-1-2-13(11-26)8-18-24-19(25-28-18)16-10-21-5-6-22-16/h3-6,9-10,12-13H,1-2,7-8,11H2/t13-/m1/s1.

What are the key properties of 1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?

1,3-benzothiazol-6-yl-[(3R)-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-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 99993802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).