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

C23H26F2N4OS2 — CID 42984854

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

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide (PubChem CID 42984854) has the molecular formula C23H26F2N4OS2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
• PubChem CID: 42984854
• Molecular Formula: C23H26F2N4OS2
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.15
• IUPAC Name: 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
• SMILES: CC(NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc(F)cc1F
• InChI: InChI=1S/C23H26F2N4OS2/c1-15(19-10-9-16(24)12-20(19)25)26-22(30)14-32-23-28-27-21(13-18-8-5-11-31-18)29(23)17-6-3-2-4-7-17/h5,8-12,15,17H,2-4,6-7,13-14H2,1H3,(H,26,30)
• InChIKey: DUEPJYFEVXYUNT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide (CID 42984854) is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide.

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

The canonical SMILES for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide is CC(NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc(F)cc1F.

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

The InChIKey is DUEPJYFEVXYUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4OS2/c1-15(19-10-9-16(24)12-20(19)25)26-22(30)14-32-23-28-27-21(13-18-8-5-11-31-18)29(23)17-6-3-2-4-7-17/h5,8-12,15,17H,2-4,6-7,13-14H2,1H3,(H,26,30).

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

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide has a molecular weight of 476.62 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 42984854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).