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

C21H22N6OS2 — CID 27269875

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

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 27269875) 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-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 27269875
• 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-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: C=CCNc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)s1
• InChI: InChI=1S/C21H22N6OS2/c1-4-10-23-20-25-26-21(30-20)29-13-18(28)24-19-17(11-22)14(2)15(3)27(19)12-16-8-6-5-7-9-16/h4-9H,1,10,12-13H2,2-3H3,(H,23,25)(H,24,28)
• InChIKey: BWQVXKPNMBICAR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 27269875) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(prop-2-enylamino)-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-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(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-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is BWQVXKPNMBICAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS2/c1-4-10-23-20-25-26-21(30-20)29-13-18(28)24-19-17(11-22)14(2)15(3)27(19)12-16-8-6-5-7-9-16/h4-9H,1,10,12-13H2,2-3H3,(H,23,25)(H,24,28).

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

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 4.21, 9 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-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27269875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).