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

C28H30N2O6S — CID 3284816

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3284816) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 3284816
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)CC2CCCO2)cc1
• InChI: InChI=1S/C28H30N2O6S/c1-33-22-9-7-21(8-10-22)28(32)30(16-23-4-2-12-34-23)18-27(31)29(17-24-5-3-13-37-24)15-20-6-11-25-26(14-20)36-19-35-25/h3,5-11,13-14,23H,2,4,12,15-19H2,1H3
• InChIKey: CYLXQTCYPYXLQH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 3284816) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)CC2CCCO2)cc1.

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

The InChIKey is CYLXQTCYPYXLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-33-22-9-7-21(8-10-22)28(32)30(16-23-4-2-12-34-23)18-27(31)29(17-24-5-3-13-37-24)15-20-6-11-25-26(14-20)36-19-35-25/h3,5-11,13-14,23H,2,4,12,15-19H2,1H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 522.62 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3284816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).