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

C23H24ClF3N6OS — CID 3581897

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

1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3581897) has the molecular formula C23H24ClF3N6OS and a molecular weight of 525.00 g/mol. Its IUPAC name is 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 3581897
• Molecular Formula: C23H24ClF3N6OS
• Molecular Weight: 525.00 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N6OS/c24-17-7-5-16(6-8-17)15-20-30-22(35-31-20)33-13-11-32(12-14-33)10-9-28-21(34)29-19-4-2-1-3-18(19)23(25,26)27/h1-8H,9-15H2,(H2,28,29,34)
• InChIKey: RXWHRAYTJYEFBF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.00
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3581897) is 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)Nc1ccccc1C(F)(F)F.

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

The InChIKey is RXWHRAYTJYEFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6OS/c24-17-7-5-16(6-8-17)15-20-30-22(35-31-20)33-13-11-32(12-14-33)10-9-28-21(34)29-19-4-2-1-3-18(19)23(25,26)27/h1-8H,9-15H2,(H2,28,29,34).

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

1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 525.00 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3581897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).