2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide

C19H23N5O4S — CID 7420973

About 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (PubChem CID 7420973) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
• PubChem CID: 7420973
• Molecular Formula: C19H23N5O4S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.15
• IUPAC Name: 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C19H23N5O4S/c1-3-9-20-18(26)21-16(25)12-29-19-23-22-17(24(19)10-4-2)15-11-27-13-7-5-6-8-14(13)28-15/h4-8,15H,2-3,9-12H2,1H3,(H2,20,21,25,26)/t15-/m0/s1
• InChIKey: WZPSDMZKQZLMPM-HNNXBMFYSA-N
• XLogP: 2.30
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	2.30
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 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?

The IUPAC name of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (CID 7420973) is 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.

What is the SMILES notation for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?

The canonical SMILES for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1[C@@H]1COc2ccccc2O1.

What is the InChIKey of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?

The InChIKey is WZPSDMZKQZLMPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-3-9-20-18(26)21-16(25)12-29-19-23-22-17(24(19)10-4-2)15-11-27-13-7-5-6-8-14(13)28-15/h4-8,15H,2-3,9-12H2,1H3,(H2,20,21,25,26)/t15-/m0/s1.

What are the key properties of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 7420973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).