3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one

C21H20N6O4 — CID 99994008

About 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 99994008) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
• PubChem CID: 99994008
• Molecular Formula: C21H20N6O4
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.15
• IUPAC Name: 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
• SMILES: O=C(Cn1c(=O)oc2ccccc21)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1
• InChI: InChI=1S/C21H20N6O4/c28-19(13-27-16-5-1-2-6-17(16)30-21(27)29)26-9-3-4-14(12-26)10-18-24-20(25-31-18)15-11-22-7-8-23-15/h1-2,5-8,11,14H,3-4,9-10,12-13H2/t14-/m0/s1
• InChIKey: UZICWXCQHRLLBQ-AWEZNQCLSA-N
• XLogP: 1.92
• TPSA: 120.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 99994008) is 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1.

What is the InChIKey of 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one?

The InChIKey is UZICWXCQHRLLBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N6O4/c28-19(13-27-16-5-1-2-6-17(16)30-21(27)29)26-9-3-4-14(12-26)10-18-24-20(25-31-18)15-11-22-7-8-23-15/h1-2,5-8,11,14H,3-4,9-10,12-13H2/t14-/m0/s1.

What are the key properties of 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one?

3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 420.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 99994008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).