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

C23H27BrN6OS — CID 4217672

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

1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (PubChem CID 4217672) has the molecular formula C23H27BrN6OS and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• PubChem CID: 4217672
• Molecular Formula: C23H27BrN6OS
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.12
• IUPAC Name: 1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• SMILES: Cc1ccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc(Br)cc4)CC3)n2)cc1
• InChI: InChI=1S/C23H27BrN6OS/c1-17-2-4-18(5-3-17)16-21-27-23(32-28-21)30-14-12-29(13-15-30)11-10-25-22(31)26-20-8-6-19(24)7-9-20/h2-9H,10-16H2,1H3,(H2,25,26,31)
• InChIKey: AMWBGSUVIUWZCN-UHFFFAOYSA-N
• XLogP: 4.14
• 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	515.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (CID 4217672) is 1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is Cc1ccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc(Br)cc4)CC3)n2)cc1.

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

The InChIKey is AMWBGSUVIUWZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN6OS/c1-17-2-4-18(5-3-17)16-21-27-23(32-28-21)30-14-12-29(13-15-30)11-10-25-22(31)26-20-8-6-19(24)7-9-20/h2-9H,10-16H2,1H3,(H2,25,26,31).

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

1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 515.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 4217672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).