N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C27H31N5O6S2 — CID 3272886

About N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 3272886) has the molecular formula C27H31N5O6S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 3272886
• Molecular Formula: C27H31N5O6S2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CC(=O)NCCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31N5O6S2/c1-19(33)28-13-5-6-26-29-30-27(32(26)21-9-12-24-25(16-21)38-18-37-24)39-17-23(34)20-7-10-22(11-8-20)40(35,36)31-14-3-2-4-15-31/h7-12,16H,2-6,13-15,17-18H2,1H3,(H,28,33)
• InChIKey: NDIUOMDRJYVZRB-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 3272886) is N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is NDIUOMDRJYVZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S2/c1-19(33)28-13-5-6-26-29-30-27(32(26)21-9-12-24-25(16-21)38-18-37-24)39-17-23(34)20-7-10-22(11-8-20)40(35,36)31-14-3-2-4-15-31/h7-12,16H,2-6,13-15,17-18H2,1H3,(H,28,33).

What are the key properties of N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 585.71 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 3272886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).