N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide

C22H29N3O3S — CID 30672159

About N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide

N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide (PubChem CID 30672159) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
• PubChem CID: 30672159
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
• SMILES: CCOc1cc2c(cc1NC(=O)CN1CCN(Cc3ccsc3)CC1)O[C@@H](C)C2
• InChI: InChI=1S/C22H29N3O3S/c1-3-27-21-11-18-10-16(2)28-20(18)12-19(21)23-22(26)14-25-7-5-24(6-8-25)13-17-4-9-29-15-17/h4,9,11-12,15-16H,3,5-8,10,13-14H2,1-2H3,(H,23,26)/t16-/m0/s1
• InChIKey: XTULRLXGOXETMV-INIZCTEOSA-N
• XLogP: 3.23
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide?

The IUPAC name of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide (CID 30672159) is N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide is CCOc1cc2c(cc1NC(=O)CN1CCN(Cc3ccsc3)CC1)O[C@@H](C)C2.

What is the InChIKey of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide?

The InChIKey is XTULRLXGOXETMV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-27-21-11-18-10-16(2)28-20(18)12-19(21)23-22(26)14-25-7-5-24(6-8-25)13-17-4-9-29-15-17/h4,9,11-12,15-16H,3,5-8,10,13-14H2,1-2H3,(H,23,26)/t16-/m0/s1.

What are the key properties of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide?

N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 30672159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).