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

C25H20FN5OS — CID 138595057

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

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 138595057) has the molecular formula C25H20FN5OS and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• PubChem CID: 138595057
• Molecular Formula: C25H20FN5OS
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.14
• IUPAC Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• SMILES: Cc1cccc(-n2nc(CC(=O)NCc3ccccc3F)cc2-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C25H20FN5OS/c1-16-5-4-8-24(29-16)31-22(17-9-10-21-23(11-17)33-15-28-21)12-19(30-31)13-25(32)27-14-18-6-2-3-7-20(18)26/h2-12,15H,13-14H2,1H3,(H,27,32)
• InChIKey: USTJOLZXFZQDPB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.85
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-[(2-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 138595057) is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is Cc1cccc(-n2nc(CC(=O)NCc3ccccc3F)cc2-c2ccc3ncsc3c2)n1.

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

The InChIKey is USTJOLZXFZQDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5OS/c1-16-5-4-8-24(29-16)31-22(17-9-10-21-23(11-17)33-15-28-21)12-19(30-31)13-25(32)27-14-18-6-2-3-7-20(18)26/h2-12,15H,13-14H2,1H3,(H,27,32).

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

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 457.53 g/mol, XLogP of 4.85, 6 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-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 138595057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).