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

C21H22N6OS2 — CID 24521659

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

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 24521659) has the molecular formula C21H22N6OS2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 24521659
• Molecular Formula: C21H22N6OS2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.13
• IUPAC Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CSc2nnc(NC3CC3)s2)n(Cc2ccccc2)c1C
• InChI: InChI=1S/C21H22N6OS2/c1-13-14(2)27(11-15-6-4-3-5-7-15)19(17(13)10-22)24-18(28)12-29-21-26-25-20(30-21)23-16-8-9-16/h3-7,16H,8-9,11-12H2,1-2H3,(H,23,25)(H,24,28)
• InChIKey: XGTUQWGYILBQOY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 24521659) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-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-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1c(C#N)c(NC(=O)CSc2nnc(NC3CC3)s2)n(Cc2ccccc2)c1C.

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

The InChIKey is XGTUQWGYILBQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS2/c1-13-14(2)27(11-15-6-4-3-5-7-15)19(17(13)10-22)24-18(28)12-29-21-26-25-20(30-21)23-16-8-9-16/h3-7,16H,8-9,11-12H2,1-2H3,(H,23,25)(H,24,28).

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

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 24521659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).