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

C24H29ClN6O3S — CID 3970732

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

1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 3970732) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
• PubChem CID: 3970732
• Molecular Formula: C24H29ClN6O3S
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.17
• IUPAC Name: 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)NCCN2CCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)c(OC)c1
• InChI: InChI=1S/C24H29ClN6O3S/c1-33-19-7-8-20(21(16-19)34-2)27-23(32)26-9-10-30-11-13-31(14-12-30)24-28-22(29-35-24)15-17-3-5-18(25)6-4-17/h3-8,16H,9-15H2,1-2H3,(H2,26,27,32)
• InChIKey: HJKYTUIEZFVCQB-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,4-dimethoxyphenyl)urea?

The IUPAC name of 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea (CID 3970732) is 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)urea?

The canonical SMILES for 1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCCN2CCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)c(OC)c1.

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

The InChIKey is HJKYTUIEZFVCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-33-19-7-8-20(21(16-19)34-2)27-23(32)26-9-10-30-11-13-31(14-12-30)24-28-22(29-35-24)15-17-3-5-18(25)6-4-17/h3-8,16H,9-15H2,1-2H3,(H2,26,27,32).

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

1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 517.06 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 3970732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).