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

C22H24BrClN6OS — CID 5158758

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

1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (PubChem CID 5158758) has the molecular formula C22H24BrClN6OS and a molecular weight of 535.90 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• PubChem CID: 5158758
• Molecular Formula: C22H24BrClN6OS
• Molecular Weight: 535.90 g/mol
• Exact Mass: 534.06
• IUPAC Name: 1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• SMILES: O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)Nc1ccccc1Br
• InChI: InChI=1S/C22H24BrClN6OS/c23-18-3-1-2-4-19(18)26-21(31)25-9-10-29-11-13-30(14-12-29)22-27-20(28-32-22)15-16-5-7-17(24)8-6-16/h1-8H,9-15H2,(H2,25,26,31)
• InChIKey: JBLXFEOMDFCAJH-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.90
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (CID 5158758) is 1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)Nc1ccccc1Br.

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

The InChIKey is JBLXFEOMDFCAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN6OS/c23-18-3-1-2-4-19(18)26-21(31)25-9-10-29-11-13-30(14-12-29)22-27-20(28-32-22)15-16-5-7-17(24)8-6-16/h1-8H,9-15H2,(H2,25,26,31).

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

1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 535.90 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 5158758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).