2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

C20H24N6O2S — CID 56519985

About 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 56519985) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 56519985
• Molecular Formula: C20H24N6O2S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.17
• IUPAC Name: 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)NCc1ccccn1
• InChI: InChI=1S/C20H24N6O2S/c27-18(22-13-16-7-2-3-9-21-16)15-29-20-24-23-19(25-10-4-1-5-11-25)26(20)14-17-8-6-12-28-17/h2-3,6-9,12H,1,4-5,10-11,13-15H2,(H,22,27)
• InChIKey: CUDLBQGRRYJWBS-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (CID 56519985) is 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)NCc1ccccn1.

What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is CUDLBQGRRYJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c27-18(22-13-16-7-2-3-9-21-16)15-29-20-24-23-19(25-10-4-1-5-11-25)26(20)14-17-8-6-12-28-17/h2-3,6-9,12H,1,4-5,10-11,13-15H2,(H,22,27).

What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?

2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 56519985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).