N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C30H36FN3O5S — CID 3433247

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3433247) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3433247
• Molecular Formula: C30H36FN3O5S
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)C(=O)Nc2ccccc2F)cc1OC
• InChI: InChI=1S/C30H36FN3O5S/c1-21-10-12-24(40-21)19-33(15-14-22-11-13-27(37-2)28(17-22)38-3)29(35)20-34(18-23-7-6-16-39-23)30(36)32-26-9-5-4-8-25(26)31/h4-5,8-13,17,23H,6-7,14-16,18-20H2,1-3H3,(H,32,36)
• InChIKey: KWLFKCMYCZXMRI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3433247) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)C(=O)Nc2ccccc2F)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is KWLFKCMYCZXMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-21-10-12-24(40-21)19-33(15-14-22-11-13-27(37-2)28(17-22)38-3)29(35)20-34(18-23-7-6-16-39-23)30(36)32-26-9-5-4-8-25(26)31/h4-5,8-13,17,23H,6-7,14-16,18-20H2,1-3H3,(H,32,36).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 569.70 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3433247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).