4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide

C23H26FN5O2S — CID 4301668

About 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide

4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 4301668) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 4301668
• Molecular Formula: C23H26FN5O2S
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.18
• IUPAC Name: 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
• SMILES: COc1cccc(Cc2nsc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)n2)c1
• InChI: InChI=1S/C23H26FN5O2S/c1-31-20-4-2-3-17(15-20)16-21-26-23(32-27-21)29-13-11-28(12-14-29)10-9-25-22(30)18-5-7-19(24)8-6-18/h2-8,15H,9-14,16H2,1H3,(H,25,30)
• InChIKey: DTJOQWMBEQOMBG-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide (CID 4301668) is 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide is COc1cccc(Cc2nsc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)n2)c1.

What is the InChIKey of 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is DTJOQWMBEQOMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-31-20-4-2-3-17(15-20)16-21-26-23(32-27-21)29-13-11-28(12-14-29)10-9-25-22(30)18-5-7-19(24)8-6-18/h2-8,15H,9-14,16H2,1H3,(H,25,30).

What are the key properties of 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?

4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 4301668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).