N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide

C23H21BrN4O2S — CID 16601091

About N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 16601091) has the molecular formula C23H21BrN4O2S and a molecular weight of 497.42 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 16601091
• Molecular Formula: C23H21BrN4O2S
• Molecular Weight: 497.42 g/mol
• Exact Mass: 496.06
• IUPAC Name: N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
• SMILES: CCOc1ccccc1-c1nc(CC(=O)Nc2ccnn2Cc2ccc(Br)cc2)cs1
• InChI: InChI=1S/C23H21BrN4O2S/c1-2-30-20-6-4-3-5-19(20)23-26-18(15-31-23)13-22(29)27-21-11-12-25-28(21)14-16-7-9-17(24)10-8-16/h3-12,15H,2,13-14H2,1H3,(H,27,29)
• InChIKey: QSAYEPTXHQDDOH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide (CID 16601091) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide.

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

The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide is CCOc1ccccc1-c1nc(CC(=O)Nc2ccnn2Cc2ccc(Br)cc2)cs1.

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

The InChIKey is QSAYEPTXHQDDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2S/c1-2-30-20-6-4-3-5-19(20)23-26-18(15-31-23)13-22(29)27-21-11-12-25-28(21)14-16-7-9-17(24)10-8-16/h3-12,15H,2,13-14H2,1H3,(H,27,29).

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

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 497.42 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16601091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).