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

C19H19N5OS2 — CID 27265237

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

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 27265237) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 27265237
• Molecular Formula: C19H19N5OS2
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.10
• IUPAC Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)s1
• InChI: InChI=1S/C19H19N5OS2/c1-12-13(2)24(10-15-7-5-4-6-8-15)18(16(12)9-20)21-17(25)11-26-19-23-22-14(3)27-19/h4-8H,10-11H2,1-3H3,(H,21,25)
• InChIKey: YQHJAKIOKJVDPP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 27265237) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)s1.

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

The InChIKey is YQHJAKIOKJVDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-12-13(2)24(10-15-7-5-4-6-8-15)18(16(12)9-20)21-17(25)11-26-19-23-22-14(3)27-19/h4-8H,10-11H2,1-3H3,(H,21,25).

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

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 397.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27265237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).