N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C25H24N6OS2 — CID 4057834

About N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 4057834) has the molecular formula C25H24N6OS2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• PubChem CID: 4057834
• Molecular Formula: C25H24N6OS2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.15
• IUPAC Name: N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• SMILES: Cc1cc2nnc(SCC(=O)Nc3nsc(-c4ccc(C(C)(C)C)cc4)n3)n2c2ccccc12
• InChI: InChI=1S/C25H24N6OS2/c1-15-13-20-28-29-24(31(20)19-8-6-5-7-18(15)19)33-14-21(32)26-23-27-22(34-30-23)16-9-11-17(12-10-16)25(2,3)4/h5-13H,14H2,1-4H3,(H,26,30,32)
• InChIKey: WHEAPBZDIIFXGG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 4057834) is N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc2nnc(SCC(=O)Nc3nsc(-c4ccc(C(C)(C)C)cc4)n3)n2c2ccccc12.

What is the InChIKey of N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The InChIKey is WHEAPBZDIIFXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS2/c1-15-13-20-28-29-24(31(20)19-8-6-5-7-18(15)19)33-14-21(32)26-23-27-22(34-30-23)16-9-11-17(12-10-16)25(2,3)4/h5-13H,14H2,1-4H3,(H,26,30,32).

What are the key properties of N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 488.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 4057834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).