1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone

C24H27N5O4 — CID 53114706

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone (PubChem CID 53114706) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone
• PubChem CID: 53114706
• Molecular Formula: C24H27N5O4
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.21
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone
• SMILES: O=C(Cn1cccc1-c1nnc(C2CCC2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C24H27N5O4/c30-22(15-29-8-2-5-19(29)24-26-25-23(33-24)18-3-1-4-18)28-11-9-27(10-12-28)14-17-6-7-20-21(13-17)32-16-31-20/h2,5-8,13,18H,1,3-4,9-12,14-16H2
• InChIKey: ZEBHZEGRFTXTTG-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 85.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone (CID 53114706) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone is O=C(Cn1cccc1-c1nnc(C2CCC2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone?

The InChIKey is ZEBHZEGRFTXTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c30-22(15-29-8-2-5-19(29)24-26-25-23(33-24)18-3-1-4-18)28-11-9-27(10-12-28)14-17-6-7-20-21(13-17)32-16-31-20/h2,5-8,13,18H,1,3-4,9-12,14-16H2.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone has a molecular weight of 449.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]ethanone is sourced from PubChem (CID 53114706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).