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

C22H23Cl2FN6OS — CID 3554982

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

1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (PubChem CID 3554982) has the molecular formula C22H23Cl2FN6OS and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• PubChem CID: 3554982
• Molecular Formula: C22H23Cl2FN6OS
• Molecular Weight: 509.44 g/mol
• Exact Mass: 508.10
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-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)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H23Cl2FN6OS/c23-16-3-1-15(2-4-16)13-20-28-22(33-29-20)31-11-9-30(10-12-31)8-7-26-21(32)27-17-5-6-19(25)18(24)14-17/h1-6,14H,7-13H2,(H2,26,27,32)
• InChIKey: NNAYEOKTFXCHTB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (CID 3554982) is 1-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-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)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is NNAYEOKTFXCHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN6OS/c23-16-3-1-15(2-4-16)13-20-28-22(33-29-20)31-11-9-30(10-12-31)8-7-26-21(32)27-17-5-6-19(25)18(24)14-17/h1-6,14H,7-13H2,(H2,26,27,32).

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

1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 509.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 3554982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).