2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride

C24H28ClN5O3S — CID 171668957

About 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride

2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride (PubChem CID 171668957) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
• PubChem CID: 171668957
• Molecular Formula: C24H28ClN5O3S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
• SMILES: Cl.Cn1c(SCc2ccccc2)nnc1C1CCCN1CC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27N5O3S.ClH/c1-28-23(26-27-24(28)33-16-17-6-3-2-4-7-17)19-8-5-11-29(19)15-22(30)25-18-9-10-20-21(14-18)32-13-12-31-20;/h2-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1H3,(H,25,30);1H
• InChIKey: GBDRDOUMYNIZSF-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride?

The IUPAC name of 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride (CID 171668957) is 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride.

What is the SMILES notation for 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride?

The canonical SMILES for 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride is Cl.Cn1c(SCc2ccccc2)nnc1C1CCCN1CC(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride?

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

What are the key properties of 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride?

2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride has a molecular weight of 502.04 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride is sourced from PubChem (CID 171668957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).