N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide

C20H24FN5O2S+2 — CID 9044717

About N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9044717) has the molecular formula C20H24FN5O2S+2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 9044717
• Molecular Formula: C20H24FN5O2S+2
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.16
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: C[C@@H](c1nnc(-c2cccs2)o1)[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
• InChI: InChI=1S/C20H22FN5O2S/c1-14(19-23-24-20(28-19)17-6-3-11-29-17)26-9-7-25(8-10-26)13-18(27)22-16-5-2-4-15(21)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,27)/p+2/t14-/m0/s1
• InChIKey: KJTKTLBLMOLVBV-AWEZNQCLSA-P
• XLogP: 0.42
• TPSA: 76.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide (CID 9044717) is N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide is C[C@@H](c1nnc(-c2cccs2)o1)[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1.

What is the InChIKey of N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is KJTKTLBLMOLVBV-AWEZNQCLSA-P. The full InChI is InChI=1S/C20H22FN5O2S/c1-14(19-23-24-20(28-19)17-6-3-11-29-17)26-9-7-25(8-10-26)13-18(27)22-16-5-2-4-15(21)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,27)/p+2/t14-/m0/s1.

What are the key properties of N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?

N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9044717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).