N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide

C26H27FN2O5S — CID 3367996

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 3367996) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
• PubChem CID: 3367996
• Molecular Formula: C26H27FN2O5S
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.16
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)c1ccccc1F
• InChI: InChI=1S/C26H27FN2O5S/c1-18-9-12-35-24(18)15-29(14-19-7-8-22-23(13-19)34-17-33-22)25(30)16-28(10-11-32-2)26(31)20-5-3-4-6-21(20)27/h3-9,12-13H,10-11,14-17H2,1-2H3
• InChIKey: WJTWSHDNNWJFJH-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	4.24
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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide (CID 3367996) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)c1ccccc1F.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide?

The InChIKey is WJTWSHDNNWJFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c1-18-9-12-35-24(18)15-29(14-19-7-8-22-23(13-19)34-17-33-22)25(30)16-28(10-11-32-2)26(31)20-5-3-4-6-21(20)27/h3-9,12-13H,10-11,14-17H2,1-2H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 498.58 g/mol, XLogP of 4.24, 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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 3367996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).