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

C20H21N3O4S — CID 16592285

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 16592285) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 16592285
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• SMILES: COc1ccc2nc(SCC(=O)NCCc3ccc4c(c3)OCCO4)[nH]c2c1
• InChI: InChI=1S/C20H21N3O4S/c1-25-14-3-4-15-16(11-14)23-20(22-15)28-12-19(24)21-7-6-13-2-5-17-18(10-13)27-9-8-26-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: CDFWFFOZDIAOLI-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 16592285) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is COc1ccc2nc(SCC(=O)NCCc3ccc4c(c3)OCCO4)[nH]c2c1.

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

The InChIKey is CDFWFFOZDIAOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-14-3-4-15-16(11-14)23-20(22-15)28-12-19(24)21-7-6-13-2-5-17-18(10-13)27-9-8-26-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,24)(H,22,23).

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 16592285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).