N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide

C34H50N2O5S — CID 98397520

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide (PubChem CID 98397520) has the molecular formula C34H50N2O5S and a molecular weight of 598.85 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide
• PubChem CID: 98397520
• Molecular Formula: C34H50N2O5S
• Molecular Weight: 598.85 g/mol
• Exact Mass: 598.34
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C[C@@H]1CCCO1
• InChI: InChI=1S/C34H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-17-33(37)36(24-29-15-13-20-39-29)26-34(38)35(25-30-16-14-21-42-30)23-28-18-19-31-32(22-28)41-27-40-31/h14,16,18-19,21-22,29H,2-13,15,17,20,23-27H2,1H3/t29-/m0/s1
• InChIKey: UJIHPMMXYDTXMR-LJAQVGFWSA-N
• XLogP: 7.71
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.85
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
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-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide (CID 98397520) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide is CCCCCCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C[C@@H]1CCCO1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide?

The InChIKey is UJIHPMMXYDTXMR-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-17-33(37)36(24-29-15-13-20-39-29)26-34(38)35(25-30-16-14-21-42-30)23-28-18-19-31-32(22-28)41-27-40-31/h14,16,18-19,21-22,29H,2-13,15,17,20,23-27H2,1H3/t29-/m0/s1.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide has a molecular weight of 598.85 g/mol, XLogP of 7.71, 20 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]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide is sourced from PubChem (CID 98397520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).