N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

C22H20N4OS3 — CID 4857721

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 4857721) has the molecular formula C22H20N4OS3 and a molecular weight of 452.63 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
• PubChem CID: 4857721
• Molecular Formula: C22H20N4OS3
• Molecular Weight: 452.63 g/mol
• Exact Mass: 452.08
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
• SMILES: Cc1ccc(-c2nc(C)sc2CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C22H20N4OS3/c1-14-8-10-17(11-9-14)20-18(29-15(2)23-20)12-19(27)24-21-25-26-22(30-21)28-13-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,24,25,27)
• InChIKey: OSYUVGFHCHVJJD-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (CID 4857721) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is Cc1ccc(-c2nc(C)sc2CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?

The InChIKey is OSYUVGFHCHVJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS3/c1-14-8-10-17(11-9-14)20-18(29-15(2)23-20)12-19(27)24-21-25-26-22(30-21)28-13-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,24,25,27).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 452.63 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 4857721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).