[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone

C25H32N6O6S — CID 91908155

About [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone

[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone (PubChem CID 91908155) has the molecular formula C25H32N6O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
• PubChem CID: 91908155
• Molecular Formula: C25H32N6O6S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.21
• IUPAC Name: [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
• SMILES: O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCC(Cc2nc(C3CCOCC3)no2)CC1
• InChI: InChI=1S/C25H32N6O6S/c32-25(19-6-12-31(13-7-19)38(33,34)21-3-1-2-20-23(21)28-37-27-20)30-10-4-17(5-11-30)16-22-26-24(29-36-22)18-8-14-35-15-9-18/h1-3,17-19H,4-16H2
• InChIKey: BGUBMGQMWAMRJY-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 144.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?

The IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone (CID 91908155) is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCC(Cc2nc(C3CCOCC3)no2)CC1.

What is the InChIKey of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?

The InChIKey is BGUBMGQMWAMRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O6S/c32-25(19-6-12-31(13-7-19)38(33,34)21-3-1-2-20-23(21)28-37-27-20)30-10-4-17(5-11-30)16-22-26-24(29-36-22)18-8-14-35-15-9-18/h1-3,17-19H,4-16H2.

What are the key properties of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?

[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 544.63 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 91908155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).