2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

C22H27N5O2S — CID 8807218

About 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (PubChem CID 8807218) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
• PubChem CID: 8807218
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
• SMILES: Cc1occc1-c1nnc(SCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)n1C
• InChI: InChI=1S/C22H27N5O2S/c1-15-8-11-27(12-9-15)18-6-4-17(5-7-18)23-20(28)14-30-22-25-24-21(26(22)3)19-10-13-29-16(19)2/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,23,28)
• InChIKey: NQRRMAGRBQARLN-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (CID 8807218) is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)n1C.

What is the InChIKey of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?

The InChIKey is NQRRMAGRBQARLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-8-11-27(12-9-15)18-6-4-17(5-7-18)23-20(28)14-30-22-25-24-21(26(22)3)19-10-13-29-16(19)2/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,23,28).

What are the key properties of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide has a molecular weight of 425.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 8807218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).