N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

C24H27N5O3S — CID 6489376

About N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide (PubChem CID 6489376) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
• PubChem CID: 6489376
• Molecular Formula: C24H27N5O3S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
• SMILES: Cn1c(SCc2ccccc2)nnc1C1CCCN(CC(=O)Nc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C24H27N5O3S/c1-28-23(26-27-24(28)33-15-17-6-3-2-4-7-17)18-8-5-11-29(13-18)14-22(30)25-19-9-10-20-21(12-19)32-16-31-20/h2-4,6-7,9-10,12,18H,5,8,11,13-16H2,1H3,(H,25,30)
• InChIKey: ZCMWQHWHIUZGFS-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide (CID 6489376) is N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide is Cn1c(SCc2ccccc2)nnc1C1CCCN(CC(=O)Nc2ccc3c(c2)OCO3)C1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?

The InChIKey is ZCMWQHWHIUZGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-28-23(26-27-24(28)33-15-17-6-3-2-4-7-17)18-8-5-11-29(13-18)14-22(30)25-19-9-10-20-21(12-19)32-16-31-20/h2-4,6-7,9-10,12,18H,5,8,11,13-16H2,1H3,(H,25,30).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 6489376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).