N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide

C25H24Cl2N2O5S — CID 5123810

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide (PubChem CID 5123810) has the molecular formula C25H24Cl2N2O5S and a molecular weight of 535.45 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
• PubChem CID: 5123810
• Molecular Formula: C25H24Cl2N2O5S
• Molecular Weight: 535.45 g/mol
• Exact Mass: 534.08
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H24Cl2N2O5S/c1-32-9-8-28(25(31)18-5-6-20(26)21(27)12-18)15-24(30)29(14-19-3-2-10-35-19)13-17-4-7-22-23(11-17)34-16-33-22/h2-7,10-12H,8-9,13-16H2,1H3
• InChIKey: LCGPMNMKKOXJNH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide (CID 5123810) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The InChIKey is LCGPMNMKKOXJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O5S/c1-32-9-8-28(25(31)18-5-6-20(26)21(27)12-18)15-24(30)29(14-19-3-2-10-35-19)13-17-4-7-22-23(11-17)34-16-33-22/h2-7,10-12H,8-9,13-16H2,1H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide has a molecular weight of 535.45 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 5123810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).