1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea

C24H30N6OS — CID 5027568

About 1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea

1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea (PubChem CID 5027568) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea
• PubChem CID: 5027568
• Molecular Formula: C24H30N6OS
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.22
• IUPAC Name: 1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea
• SMILES: CCc1ccc(NC(=O)NCCN2CCN(c3nc(Cc4ccccc4)ns3)CC2)cc1
• InChI: InChI=1S/C24H30N6OS/c1-2-19-8-10-21(11-9-19)26-23(31)25-12-13-29-14-16-30(17-15-29)24-27-22(28-32-24)18-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3,(H2,25,26,31)
• InChIKey: DVYHUUYSDODPLD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea (CID 5027568) is 1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea.

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

The canonical SMILES for 1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)NCCN2CCN(c3nc(Cc4ccccc4)ns3)CC2)cc1.

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

The InChIKey is DVYHUUYSDODPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-2-19-8-10-21(11-9-19)26-23(31)25-12-13-29-14-16-30(17-15-29)24-27-22(28-32-24)18-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3,(H2,25,26,31).

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

1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea has a molecular weight of 450.61 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 5027568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).