N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

C21H23N3O3S — CID 9198018

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 9198018) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 9198018
• Molecular Formula: C21H23N3O3S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.15
• IUPAC Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
• SMILES: CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nc2ccc(C)cc2[nH]1
• InChI: InChI=1S/C21H23N3O3S/c1-3-24(11-15-12-26-18-6-4-5-7-19(18)27-15)20(25)13-28-21-22-16-9-8-14(2)10-17(16)23-21/h4-10,15H,3,11-13H2,1-2H3,(H,22,23)/t15-/m1/s1
• InChIKey: JBGOKVRHVQJTCF-OAHLLOKOSA-N
• XLogP: 3.65
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 9198018) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nc2ccc(C)cc2[nH]1.

What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The InChIKey is JBGOKVRHVQJTCF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-24(11-15-12-26-18-6-4-5-7-19(18)27-15)20(25)13-28-21-22-16-9-8-14(2)10-17(16)23-21/h4-10,15H,3,11-13H2,1-2H3,(H,22,23)/t15-/m1/s1.

What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9198018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).