2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

C26H27N3O4S — CID 41249572

About 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 41249572) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
• PubChem CID: 41249572
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
• SMILES: O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)N[C@H](c1ccccc1)c1cccs1
• InChI: InChI=1S/C26H27N3O4S/c30-24(27-25(23-11-6-16-34-23)19-7-2-1-3-8-19)17-28-12-14-29(15-13-28)26(31)22-18-32-20-9-4-5-10-21(20)33-22/h1-11,16,22,25H,12-15,17-18H2,(H,27,30)/t22-,25-/m1/s1
• InChIKey: DNKYFZHELLZUFT-RCZVLFRGSA-N
• XLogP: 2.94
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (CID 41249572) is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)N[C@H](c1ccccc1)c1cccs1.

What is the InChIKey of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?

The InChIKey is DNKYFZHELLZUFT-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-24(27-25(23-11-6-16-34-23)19-7-2-1-3-8-19)17-28-12-14-29(15-13-28)26(31)22-18-32-20-9-4-5-10-21(20)33-22/h1-11,16,22,25H,12-15,17-18H2,(H,27,30)/t22-,25-/m1/s1.

What are the key properties of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 477.59 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 41249572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).