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

C25H21N5O2S — CID 138594615

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

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 138594615) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 138594615
• Molecular Formula: C25H21N5O2S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.14
• IUPAC Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cc2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1
• InChI: InChI=1S/C25H21N5O2S/c1-16-4-3-5-24(27-16)30-22(17-6-11-21-23(12-17)33-15-26-21)13-19(29-30)14-25(31)28-18-7-9-20(32-2)10-8-18/h3-13,15H,14H2,1-2H3,(H,28,31)
• InChIKey: XKTRXPOYTMKTIW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)acetamide?

The IUPAC name of 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 138594615) is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cc2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1.

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

The InChIKey is XKTRXPOYTMKTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-16-4-3-5-24(27-16)30-22(17-6-11-21-23(12-17)33-15-26-21)13-19(29-30)14-25(31)28-18-7-9-20(32-2)10-8-18/h3-13,15H,14H2,1-2H3,(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-methoxyphenyl)acetamide?

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl)acetamide is sourced from PubChem (CID 138594615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).