N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C26H28BrN3O5S — CID 3397564

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3397564) has the molecular formula C26H28BrN3O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3397564
• Molecular Formula: C26H28BrN3O5S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.09
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C26H28BrN3O5S/c1-33-12-5-11-29(26(32)28-22-8-3-2-7-21(22)27)17-25(31)30(16-20-6-4-13-36-20)15-19-9-10-23-24(14-19)35-18-34-23/h2-4,6-10,13-14H,5,11-12,15-18H2,1H3,(H,28,32)
• InChIKey: MWPSORVHANIAAG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3397564) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1ccccc1Br.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is MWPSORVHANIAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5S/c1-33-12-5-11-29(26(32)28-22-8-3-2-7-21(22)27)17-25(31)30(16-20-6-4-13-36-20)15-19-9-10-23-24(14-19)35-18-34-23/h2-4,6-10,13-14H,5,11-12,15-18H2,1H3,(H,28,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 574.50 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3397564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).