2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

C21H26FN5O3+2 — CID 8711266

IUPAC2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(-c2nnc(C[NH+]3CC[NH+](CC(=O)Nc4cccc(F)c4)CC3)o2)c(C)o1
InChIInChI=1S/C21H24FN5O3/c1-14-10-18(15(2)29-14)21-25-24-20(30-21)13-27-8-6-26(7-9-27)12-19(28)23-17-5-3-4-16(22)11-17/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,23,28)/p+2
InChIKeyKRBIVDGOYYWSST-UHFFFAOYSA-P
MW415.47 g/mol
LogP0.01
Rot. Bonds6

About 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 8711266) has the molecular formula C21H26FN5O3+2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID8711266
Molecular FormulaC21H26FN5O3+2
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(-c2nnc(C[NH+]3CC[NH+](CC(=O)Nc4cccc(F)c4)CC3)o2)c(C)o1
InChIInChI=1S/C21H24FN5O3/c1-14-10-18(15(2)29-14)21-25-24-20(30-21)13-27-8-6-26(7-9-27)12-19(28)23-17-5-3-4-16(22)11-17/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,23,28)/p+2
InChIKeyKRBIVDGOYYWSST-UHFFFAOYSA-P
XLogP0.01
TPSA90.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (CID 8711266) is 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is Cc1cc(-c2nnc(C[NH+]3CC[NH+](CC(=O)Nc4cccc(F)c4)CC3)o2)c(C)o1.
What is the InChIKey of 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is KRBIVDGOYYWSST-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24FN5O3/c1-14-10-18(15(2)29-14)21-25-24-20(30-21)13-27-8-6-26(7-9-27)12-19(28)23-17-5-3-4-16(22)11-17/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,23,28)/p+2.
What are the key properties of 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 415.47 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 8711266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).