N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H26N4O2S — CID 46670788

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46670788) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 46670788
• Molecular Formula: C20H26N4O2S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.18
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NC(C)C2CC3CCC2C3)nnc1-c1ccco1
• InChI: InChI=1S/C20H26N4O2S/c1-3-8-24-19(17-5-4-9-26-17)22-23-20(24)27-12-18(25)21-13(2)16-11-14-6-7-15(16)10-14/h3-5,9,13-16H,1,6-8,10-12H2,2H3,(H,21,25)
• InChIKey: PGHCOHDWLFCACH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46670788) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(C)C2CC3CCC2C3)nnc1-c1ccco1.

What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is PGHCOHDWLFCACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-3-8-24-19(17-5-4-9-26-17)22-23-20(24)27-12-18(25)21-13(2)16-11-14-6-7-15(16)10-14/h3-5,9,13-16H,1,6-8,10-12H2,2H3,(H,21,25).

What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46670788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).