1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

C21H24N4O3S — CID 86897173

About 1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86897173) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 86897173
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: 1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
• SMILES: COCCN(Cc1ccccc1)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1
• InChI: InChI=1S/C21H24N4O3S/c1-27-13-12-25(15-17-6-4-3-5-7-17)21(26)22-20-24-23-19(29-20)14-16-8-10-18(28-2)11-9-16/h3-11H,12-15H2,1-2H3,(H,22,24,26)
• InChIKey: SATUXDQYAGRPDP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 86897173) is 1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

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

The canonical SMILES for 1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is COCCN(Cc1ccccc1)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1.

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

The InChIKey is SATUXDQYAGRPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-27-13-12-25(15-17-6-4-3-5-7-17)21(26)22-20-24-23-19(29-20)14-16-8-10-18(28-2)11-9-16/h3-11H,12-15H2,1-2H3,(H,22,24,26).

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

1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 412.52 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86897173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).