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

C24H30N6O2S — CID 3881774

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

1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea (PubChem CID 3881774) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea
• PubChem CID: 3881774
• Molecular Formula: C24H30N6O2S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.22
• IUPAC Name: 1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea
• SMILES: COc1cccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc(C)cc4)CC3)n2)c1
• InChI: InChI=1S/C24H30N6O2S/c1-18-6-8-20(9-7-18)26-23(31)25-10-11-29-12-14-30(15-13-29)24-27-22(28-33-24)17-19-4-3-5-21(16-19)32-2/h3-9,16H,10-15,17H2,1-2H3,(H2,25,26,31)
• InChIKey: ZVRUZEFKBOXTHH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea (CID 3881774) is 1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea is COc1cccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc(C)cc4)CC3)n2)c1.

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

The InChIKey is ZVRUZEFKBOXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-18-6-8-20(9-7-18)26-23(31)25-10-11-29-12-14-30(15-13-29)24-27-22(28-33-24)17-19-4-3-5-21(16-19)32-2/h3-9,16H,10-15,17H2,1-2H3,(H2,25,26,31).

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

1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea has a molecular weight of 466.61 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 3881774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).