N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H34N4OS2 — CID 42964031

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42964031) has the molecular formula C24H34N4OS2 and a molecular weight of 458.70 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 42964031
• Molecular Formula: C24H34N4OS2
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.22
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)C1CC2CCC1C2
• InChI: InChI=1S/C24H34N4OS2/c1-16(21-13-17-9-10-18(21)12-17)25-23(29)15-31-24-27-26-22(14-20-8-5-11-30-20)28(24)19-6-3-2-4-7-19/h5,8,11,16-19,21H,2-4,6-7,9-10,12-15H2,1H3,(H,25,29)
• InChIKey: BRAIXPXMYBTBIR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.70
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42964031) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)C1CC2CCC1C2.

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

The InChIKey is BRAIXPXMYBTBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4OS2/c1-16(21-13-17-9-10-18(21)12-17)25-23(29)15-31-24-27-26-22(14-20-8-5-11-30-20)28(24)19-6-3-2-4-7-19/h5,8,11,16-19,21H,2-4,6-7,9-10,12-15H2,1H3,(H,25,29).

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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.70 g/mol, XLogP of 5.47, 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-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42964031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).