2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide

C24H18BrN5OS — CID 138595022

About 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide (PubChem CID 138595022) has the molecular formula C24H18BrN5OS and a molecular weight of 504.41 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide
• PubChem CID: 138595022
• Molecular Formula: C24H18BrN5OS
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.04
• IUPAC Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide
• SMILES: Cc1cccc(-n2nc(CC(=O)Nc3ccc(Br)cc3)cc2-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C24H18BrN5OS/c1-15-3-2-4-23(27-15)30-21(16-5-10-20-22(11-16)32-14-26-20)12-19(29-30)13-24(31)28-18-8-6-17(25)7-9-18/h2-12,14H,13H2,1H3,(H,28,31)
• InChIKey: NNFCRHLYPBGSOG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide?

The IUPAC name of 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide (CID 138595022) is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide.

What is the SMILES notation for 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide?

The canonical SMILES for 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide is Cc1cccc(-n2nc(CC(=O)Nc3ccc(Br)cc3)cc2-c2ccc3ncsc3c2)n1.

What is the InChIKey of 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide?

The InChIKey is NNFCRHLYPBGSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5OS/c1-15-3-2-4-23(27-15)30-21(16-5-10-20-22(11-16)32-14-26-20)12-19(29-30)13-24(31)28-18-8-6-17(25)7-9-18/h2-12,14H,13H2,1H3,(H,28,31).

What are the key properties of 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide?

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 504.41 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 138595022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).