N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C25H29BrN2O2S — CID 19171311

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 19171311) has the molecular formula C25H29BrN2O2S and a molecular weight of 501.49 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• PubChem CID: 19171311
• Molecular Formula: C25H29BrN2O2S
• Molecular Weight: 501.49 g/mol
• Exact Mass: 500.11
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1
• InChI: InChI=1S/C25H29BrN2O2S/c1-24(2,3)16-25(4,5)18-8-12-20(13-9-18)30-14-22(29)28-23-27-21(15-31-23)17-6-10-19(26)11-7-17/h6-13,15H,14,16H2,1-5H3,(H,27,28,29)
• InChIKey: GTYDLGHVHOVZTO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 19171311) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1.

What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The InChIKey is GTYDLGHVHOVZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O2S/c1-24(2,3)16-25(4,5)18-8-12-20(13-9-18)30-14-22(29)28-23-27-21(15-31-23)17-6-10-19(26)11-7-17/h6-13,15H,14,16H2,1-5H3,(H,27,28,29).

What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 501.49 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 19171311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).