[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium

C22H25N4O4+ — CID 8689619

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium (PubChem CID 8689619) has the molecular formula C22H25N4O4+ and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
• PubChem CID: 8689619
• Molecular Formula: C22H25N4O4+
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.19
• IUPAC Name: [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
• SMILES: CCC[NH+](CC(=O)N[C@@H](C)c1cc2ccccc2o1)Cc1nnc(-c2ccco2)o1
• InChI: InChI=1S/C22H24N4O4/c1-3-10-26(14-21-24-25-22(30-21)18-9-6-11-28-18)13-20(27)23-15(2)19-12-16-7-4-5-8-17(16)29-19/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H,23,27)/p+1/t15-/m0/s1
• InChIKey: WBFVJGZYJILYEJ-HNNXBMFYSA-O
• XLogP: 2.75
• TPSA: 98.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium (CID 8689619) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium.

What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium is CCC[NH+](CC(=O)N[C@@H](C)c1cc2ccccc2o1)Cc1nnc(-c2ccco2)o1.

What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The InChIKey is WBFVJGZYJILYEJ-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H24N4O4/c1-3-10-26(14-21-24-25-22(30-21)18-9-6-11-28-18)13-20(27)23-15(2)19-12-16-7-4-5-8-17(16)29-19/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H,23,27)/p+1/t15-/m0/s1.

What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium has a molecular weight of 409.47 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium is sourced from PubChem (CID 8689619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).