N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C24H33N3O3S — CID 95785975

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 95785975) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 95785975
• Molecular Formula: C24H33N3O3S
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.22
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCCN(C)C[C@@H]1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C24H33N3O3S/c1-3-9-25(2)15-19-8-10-26(16-19)18-24(28)27(17-21-5-4-13-31-21)20-6-7-22-23(14-20)30-12-11-29-22/h4-7,13-14,19H,3,8-12,15-18H2,1-2H3/t19-/m0/s1
• InChIKey: BGAQNOVJXGSBAY-IBGZPJMESA-N
• XLogP: 3.72
• TPSA: 45.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 95785975) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CCCN(C)C[C@@H]1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is BGAQNOVJXGSBAY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-3-9-25(2)15-19-8-10-26(16-19)18-24(28)27(17-21-5-4-13-31-21)20-6-7-22-23(14-20)30-12-11-29-22/h4-7,13-14,19H,3,8-12,15-18H2,1-2H3/t19-/m0/s1.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 443.61 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 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-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 95785975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).