4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide

C25H28N2O2S — CID 19228226

About 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide

4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19228226) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19228226
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
• SMILES: Cc1ccc(C)c(OCCCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c1
• InChI: InChI=1S/C25H28N2O2S/c1-17-9-10-18(2)23(14-17)29-13-5-8-24(28)27-25-26-22(16-30-25)21-12-11-19-6-3-4-7-20(19)15-21/h9-12,14-16H,3-8,13H2,1-2H3,(H,26,27,28)
• InChIKey: MOPFYDRXEIRKFX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide (CID 19228226) is 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide is Cc1ccc(C)c(OCCCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c1.

What is the InChIKey of 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is MOPFYDRXEIRKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-17-9-10-18(2)23(14-17)29-13-5-8-24(28)27-25-26-22(16-30-25)21-12-11-19-6-3-4-7-20(19)15-21/h9-12,14-16H,3-8,13H2,1-2H3,(H,26,27,28).

What are the key properties of 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 420.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19228226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).