2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C27H32FN3O5S — CID 4153171

About 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4153171) has the molecular formula C27H32FN3O5S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4153171
• Molecular Formula: C27H32FN3O5S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C27H32FN3O5S/c1-34-12-5-11-30(27(33)29-22-14-23(35-2)16-24(15-22)36-3)19-26(32)31(18-25-6-4-13-37-25)17-20-7-9-21(28)10-8-20/h4,6-10,13-16H,5,11-12,17-19H2,1-3H3,(H,29,33)
• InChIKey: DRNGUMAWWIIIHX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4153171) is 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1cc(OC)cc(OC)c1.

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

The InChIKey is DRNGUMAWWIIIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5S/c1-34-12-5-11-30(27(33)29-22-14-23(35-2)16-24(15-22)36-3)19-26(32)31(18-25-6-4-13-37-25)17-20-7-9-21(28)10-8-20/h4,6-10,13-16H,5,11-12,17-19H2,1-3H3,(H,29,33).

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

2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 529.63 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4153171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).