2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C21H24N4O2S2 — CID 35641522

About 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 35641522) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
• PubChem CID: 35641522
• Molecular Formula: C21H24N4O2S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.13
• IUPAC Name: 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
• SMILES: COc1ccccc1Nc1nnc(SCC(=O)Nc2c(C)cccc2C(C)C)s1
• InChI: InChI=1S/C21H24N4O2S2/c1-13(2)15-9-7-8-14(3)19(15)23-18(26)12-28-21-25-24-20(29-21)22-16-10-5-6-11-17(16)27-4/h5-11,13H,12H2,1-4H3,(H,22,24)(H,23,26)
• InChIKey: IBXLOCOKZBBBKG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 35641522) is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is COc1ccccc1Nc1nnc(SCC(=O)Nc2c(C)cccc2C(C)C)s1.

What is the InChIKey of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The InChIKey is IBXLOCOKZBBBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-13(2)15-9-7-8-14(3)19(15)23-18(26)12-28-21-25-24-20(29-21)22-16-10-5-6-11-17(16)27-4/h5-11,13H,12H2,1-4H3,(H,22,24)(H,23,26).

What are the key properties of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 428.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 35641522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).