2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide

C22H21BrN2O2S — CID 19227902

About 2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide

2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19227902) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 19227902
• Molecular Formula: C22H21BrN2O2S
• Molecular Weight: 457.39 g/mol
• Exact Mass: 456.05
• IUPAC Name: 2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1cc(OCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)ccc1Br
• InChI: InChI=1S/C22H21BrN2O2S/c1-14-10-18(8-9-19(14)23)27-12-21(26)25-22-24-20(13-28-22)17-7-6-15-4-2-3-5-16(15)11-17/h6-11,13H,2-5,12H2,1H3,(H,24,25,26)
• InChIKey: FZDOMDMHIBSULL-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.39
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide (CID 19227902) is 2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide is Cc1cc(OCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)ccc1Br.

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

The InChIKey is FZDOMDMHIBSULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-14-10-18(8-9-19(14)23)27-12-21(26)25-22-24-20(13-28-22)17-7-6-15-4-2-3-5-16(15)11-17/h6-11,13H,2-5,12H2,1H3,(H,24,25,26).

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

2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 457.39 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-3-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19227902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).