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

C25H22N6O3S2 — CID 138595045

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

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[3-(sulfamoylmethyl)phenyl]acetamide (PubChem CID 138595045) has the molecular formula C25H22N6O3S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[3-(sulfamoylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[3-(sulfamoylmethyl)phenyl]acetamide
• PubChem CID: 138595045
• Molecular Formula: C25H22N6O3S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[3-(sulfamoylmethyl)phenyl]acetamide
• SMILES: Cc1cccc(-n2nc(CC(=O)Nc3cccc(CS(N)(=O)=O)c3)cc2-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C25H22N6O3S2/c1-16-4-2-7-24(28-16)31-22(18-8-9-21-23(11-18)35-15-27-21)12-20(30-31)13-25(32)29-19-6-3-5-17(10-19)14-36(26,33)34/h2-12,15H,13-14H2,1H3,(H,29,32)(H2,26,33,34)
• InChIKey: DGCSZAFKHYWCTA-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-(sulfamoylmethyl)phenyl]acetamide?

The IUPAC name of 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[3-(sulfamoylmethyl)phenyl]acetamide (CID 138595045) is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[3-(sulfamoylmethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[3-(sulfamoylmethyl)phenyl]acetamide is Cc1cccc(-n2nc(CC(=O)Nc3cccc(CS(N)(=O)=O)c3)cc2-c2ccc3ncsc3c2)n1.

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

The InChIKey is DGCSZAFKHYWCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S2/c1-16-4-2-7-24(28-16)31-22(18-8-9-21-23(11-18)35-15-27-21)12-20(30-31)13-25(32)29-19-6-3-5-17(10-19)14-36(26,33)34/h2-12,15H,13-14H2,1H3,(H,29,32)(H2,26,33,34).

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

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[3-(sulfamoylmethyl)phenyl]acetamide has a molecular weight of 518.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[3-(sulfamoylmethyl)phenyl]acetamide is sourced from PubChem (CID 138595045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).