2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide

C23H21N5O3S — CID 92571415

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide (PubChem CID 92571415) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
• PubChem CID: 92571415
• Molecular Formula: C23H21N5O3S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
• SMILES: O=C(Cc1ccc2c(c1)OCCO2)NCCn1ncc(-c2cnccn2)c1-c1cccs1
• InChI: InChI=1S/C23H21N5O3S/c29-22(13-16-3-4-19-20(12-16)31-10-9-30-19)26-7-8-28-23(21-2-1-11-32-21)17(14-27-28)18-15-24-5-6-25-18/h1-6,11-12,14-15H,7-10,13H2,(H,26,29)
• InChIKey: DVXPJGFEYMSYIP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide (CID 92571415) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide is O=C(Cc1ccc2c(c1)OCCO2)NCCn1ncc(-c2cnccn2)c1-c1cccs1.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide?

The InChIKey is DVXPJGFEYMSYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-22(13-16-3-4-19-20(12-16)31-10-9-30-19)26-7-8-28-23(21-2-1-11-32-21)17(14-27-28)18-15-24-5-6-25-18/h1-6,11-12,14-15H,7-10,13H2,(H,26,29).

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide?

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 92571415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).