2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide

C22H25N5O2S3 — CID 24584932

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 24584932) has the molecular formula C22H25N5O2S3 and a molecular weight of 487.68 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
• PubChem CID: 24584932
• Molecular Formula: C22H25N5O2S3
• Molecular Weight: 487.68 g/mol
• Exact Mass: 487.12
• IUPAC Name: 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
• SMILES: CCCCSc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)s1
• InChI: InChI=1S/C22H25N5O2S3/c1-5-6-11-30-21-25-26-22(32-21)31-13-19(28)24-20-18(12-23)14(2)15(3)27(20)16-7-9-17(29-4)10-8-16/h7-10H,5-6,11,13H2,1-4H3,(H,24,28)
• InChIKey: WCASCLPBMLUBCI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?

The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide (CID 24584932) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide.

What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?

The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide is CCCCSc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)s1.

What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?

The InChIKey is WCASCLPBMLUBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S3/c1-5-6-11-30-21-25-26-22(32-21)31-13-19(28)24-20-18(12-23)14(2)15(3)27(20)16-7-9-17(29-4)10-8-16/h7-10H,5-6,11,13H2,1-4H3,(H,24,28).

What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 487.68 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 24584932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).