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

C23H26Cl2N6O2S — CID 5125010

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

1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (PubChem CID 5125010) has the molecular formula C23H26Cl2N6O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• PubChem CID: 5125010
• Molecular Formula: C23H26Cl2N6O2S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• SMILES: COc1cccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc(Cl)cc4Cl)CC3)n2)c1
• InChI: InChI=1S/C23H26Cl2N6O2S/c1-33-18-4-2-3-16(13-18)14-21-28-23(34-29-21)31-11-9-30(10-12-31)8-7-26-22(32)27-20-6-5-17(24)15-19(20)25/h2-6,13,15H,7-12,14H2,1H3,(H2,26,27,32)
• InChIKey: JOZZYHYHNJAMGT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (CID 5125010) is 1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is COc1cccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc(Cl)cc4Cl)CC3)n2)c1.

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

The InChIKey is JOZZYHYHNJAMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O2S/c1-33-18-4-2-3-16(13-18)14-21-28-23(34-29-21)31-11-9-30(10-12-31)8-7-26-22(32)27-20-6-5-17(24)15-19(20)25/h2-6,13,15H,7-12,14H2,1H3,(H2,26,27,32).

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

1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 521.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 5125010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).