2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide

C22H26N4O2S — CID 3622092

About 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide

2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide (PubChem CID 3622092) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide
• PubChem CID: 3622092
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide
• SMILES: COc1cccc(Cc2nsc(N(CC(=O)NC(C)C)Cc3ccccc3)n2)c1
• InChI: InChI=1S/C22H26N4O2S/c1-16(2)23-21(27)15-26(14-17-8-5-4-6-9-17)22-24-20(25-29-22)13-18-10-7-11-19(12-18)28-3/h4-12,16H,13-15H2,1-3H3,(H,23,27)
• InChIKey: DYJQBRPSZHKUHV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 67.35 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	410.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide?

The IUPAC name of 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide (CID 3622092) is 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide is COc1cccc(Cc2nsc(N(CC(=O)NC(C)C)Cc3ccccc3)n2)c1.

What is the InChIKey of 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide?

The InChIKey is DYJQBRPSZHKUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16(2)23-21(27)15-26(14-17-8-5-4-6-9-17)22-24-20(25-29-22)13-18-10-7-11-19(12-18)28-3/h4-12,16H,13-15H2,1-3H3,(H,23,27).

What are the key properties of 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide?

2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide has a molecular weight of 410.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 3622092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).