2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H30FN3O2S — CID 3622610

About 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3622610) has the molecular formula C27H30FN3O2S and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3622610
• Molecular Formula: C27H30FN3O2S
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C27H30FN3O2S/c1-5-14-30(27(33)29-26-20(3)7-6-8-21(26)4)18-25(32)31(17-24-19(2)13-15-34-24)16-22-9-11-23(28)12-10-22/h5-13,15H,1,14,16-18H2,2-4H3,(H,29,33)
• InChIKey: HUAKPQAKRYSBTB-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3622610) is 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1c(C)cccc1C.

What is the InChIKey of 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is HUAKPQAKRYSBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2S/c1-5-14-30(27(33)29-26-20(3)7-6-8-21(26)4)18-25(32)31(17-24-19(2)13-15-34-24)16-22-9-11-23(28)12-10-22/h5-13,15H,1,14,16-18H2,2-4H3,(H,29,33).

What are the key properties of 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 479.62 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3622610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).