N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide

C22H27N3O4S — CID 56539725

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 56539725) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 56539725
• Molecular Formula: C22H27N3O4S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.17
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CC(C)C1C(=O)NCCN1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H27N3O4S/c1-15(2)21-22(27)23-7-8-24(21)14-20(26)25(13-17-4-3-11-30-17)16-5-6-18-19(12-16)29-10-9-28-18/h3-6,11-12,15,21H,7-10,13-14H2,1-2H3,(H,23,27)
• InChIKey: OXZLCAQNXKNQIY-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 56539725) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide is CC(C)C1C(=O)NCCN1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is OXZLCAQNXKNQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15(2)21-22(27)23-7-8-24(21)14-20(26)25(13-17-4-3-11-30-17)16-5-6-18-19(12-16)29-10-9-28-18/h3-6,11-12,15,21H,7-10,13-14H2,1-2H3,(H,23,27).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 429.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 56539725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).