1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea

C23H27FN6O2S — CID 3286131

About 1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea

1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (PubChem CID 3286131) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• PubChem CID: 3286131
• Molecular Formula: C23H27FN6O2S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.19
• IUPAC Name: 1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• SMILES: COc1cccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccccc4F)CC3)n2)c1
• InChI: InChI=1S/C23H27FN6O2S/c1-32-18-6-4-5-17(15-18)16-21-27-23(33-28-21)30-13-11-29(12-14-30)10-9-25-22(31)26-20-8-3-2-7-19(20)24/h2-8,15H,9-14,16H2,1H3,(H2,25,26,31)
• InChIKey: PAHBIODJIPMEAD-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (CID 3286131) is 1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is COc1cccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccccc4F)CC3)n2)c1.

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

The InChIKey is PAHBIODJIPMEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-32-18-6-4-5-17(15-18)16-21-27-23(33-28-21)30-13-11-29(12-14-30)10-9-25-22(31)26-20-8-3-2-7-19(20)24/h2-8,15H,9-14,16H2,1H3,(H2,25,26,31).

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

1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 470.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 3286131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).