N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

C22H23N3O3S — CID 9444305

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (PubChem CID 9444305) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
• PubChem CID: 9444305
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
• SMILES: N#CCSc1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H23N3O3S/c23-9-13-29-21-6-2-1-4-17(21)24-22(26)15-25-10-3-5-18(25)16-7-8-19-20(14-16)28-12-11-27-19/h1-2,4,6-8,14,18H,3,5,10-13,15H2,(H,24,26)/t18-/m1/s1
• InChIKey: JSOODXYQIGZVSS-GOSISDBHSA-N
• XLogP: 3.85
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?

The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (CID 9444305) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is N#CCSc1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?

The InChIKey is JSOODXYQIGZVSS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O3S/c23-9-13-29-21-6-2-1-4-17(21)24-22(26)15-25-10-3-5-18(25)16-7-8-19-20(14-16)28-12-11-27-19/h1-2,4,6-8,14,18H,3,5,10-13,15H2,(H,24,26)/t18-/m1/s1.

What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 9444305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).