N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide

C24H26N2O4S — CID 31480214

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 31480214) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
• PubChem CID: 31480214
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
• SMILES: COc1ccccc1CN(CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1cccs1
• InChI: InChI=1S/C24H26N2O4S/c1-28-21-8-3-2-6-18(21)15-26(16-20-7-4-13-31-20)17-24(27)25-19-9-10-22-23(14-19)30-12-5-11-29-22/h2-4,6-10,13-14H,5,11-12,15-17H2,1H3,(H,25,27)
• InChIKey: CLNHPJRXECDUMV-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide?

The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide (CID 31480214) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide.

What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide?

The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide is COc1ccccc1CN(CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1cccs1.

What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide?

The InChIKey is CLNHPJRXECDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-28-21-8-3-2-6-18(21)15-26(16-20-7-4-13-31-20)17-24(27)25-19-9-10-22-23(14-19)30-12-5-11-29-22/h2-4,6-10,13-14H,5,11-12,15-17H2,1H3,(H,25,27).

What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide?

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 438.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 31480214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).