3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide

C23H24N4O4S — CID 4012629

About 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide

3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide (PubChem CID 4012629) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide
• PubChem CID: 4012629
• Molecular Formula: C23H24N4O4S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.15
• IUPAC Name: 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide
• SMILES: COc1cccc(Cc2nsc(Oc3cccc(C(=O)NC4CCCCNC4=O)c3)n2)c1
• InChI: InChI=1S/C23H24N4O4S/c1-30-17-8-4-6-15(12-17)13-20-26-23(32-27-20)31-18-9-5-7-16(14-18)21(28)25-19-10-2-3-11-24-22(19)29/h4-9,12,14,19H,2-3,10-11,13H2,1H3,(H,24,29)(H,25,28)
• InChIKey: PCWYBAGHPJQVRO-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide?

The IUPAC name of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide (CID 4012629) is 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide.

What is the SMILES notation for 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide?

The canonical SMILES for 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide is COc1cccc(Cc2nsc(Oc3cccc(C(=O)NC4CCCCNC4=O)c3)n2)c1.

What is the InChIKey of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide?

The InChIKey is PCWYBAGHPJQVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-30-17-8-4-6-15(12-17)13-20-26-23(32-27-20)31-18-9-5-7-16(14-18)21(28)25-19-10-2-3-11-24-22(19)29/h4-9,12,14,19H,2-3,10-11,13H2,1H3,(H,24,29)(H,25,28).

What are the key properties of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide?

3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide has a molecular weight of 452.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-oxoazepan-3-yl)benzamide is sourced from PubChem (CID 4012629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).