[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone

C26H25N5O5 — CID 31469209

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone (PubChem CID 31469209) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 31469209
• Molecular Formula: C26H25N5O5
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.19
• IUPAC Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
• SMILES: Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)o1
• InChI: InChI=1S/C26H25N5O5/c1-17-23(24(29-36-17)18-7-3-2-4-8-18)25-28-27-22(35-25)15-30-11-13-31(14-12-30)26(32)21-16-33-19-9-5-6-10-20(19)34-21/h2-10,21H,11-16H2,1H3/t21-/m1/s1
• InChIKey: YNWCJSVKCBJTQD-OAQYLSRUSA-N
• XLogP: 3.18
• TPSA: 106.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone (CID 31469209) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone is Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)o1.

What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone?

The InChIKey is YNWCJSVKCBJTQD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-17-23(24(29-36-17)18-7-3-2-4-8-18)25-28-27-22(35-25)15-30-11-13-31(14-12-30)26(32)21-16-33-19-9-5-6-10-20(19)34-21/h2-10,21H,11-16H2,1H3/t21-/m1/s1.

What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone?

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 487.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 31469209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).