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

C22H24F2N6OS — CID 4666325

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

1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (PubChem CID 4666325) has the molecular formula C22H24F2N6OS and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• PubChem CID: 4666325
• Molecular Formula: C22H24F2N6OS
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.17
• IUPAC Name: 1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• SMILES: O=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1cccc(F)c1
• InChI: InChI=1S/C22H24F2N6OS/c23-17-6-4-16(5-7-17)14-20-27-22(32-28-20)30-12-10-29(11-13-30)9-8-25-21(31)26-19-3-1-2-18(24)15-19/h1-7,15H,8-14H2,(H2,25,26,31)
• InChIKey: KMVSCABNSYKWKD-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (CID 4666325) is 1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is O=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1cccc(F)c1.

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

The InChIKey is KMVSCABNSYKWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6OS/c23-17-6-4-16(5-7-17)14-20-27-22(32-28-20)30-12-10-29(11-13-30)9-8-25-21(31)26-19-3-1-2-18(24)15-19/h1-7,15H,8-14H2,(H2,25,26,31).

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

1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 458.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 4666325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).