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

C25H21N5O2S — CID 138594676

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

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[4-(hydroxymethyl)phenyl]acetamide (PubChem CID 138594676) 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-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[4-(hydroxymethyl)phenyl]acetamide
• PubChem CID: 138594676
• 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-(hydroxymethyl)phenyl]acetamide
• SMILES: Cc1cccc(-n2nc(CC(=O)Nc3ccc(CO)cc3)cc2-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C25H21N5O2S/c1-16-3-2-4-24(27-16)30-22(18-7-10-21-23(11-18)33-15-26-21)12-20(29-30)13-25(32)28-19-8-5-17(14-31)6-9-19/h2-12,15,31H,13-14H2,1H3,(H,28,32)
• InChIKey: DDMWSTHKWSYTMH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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-(hydroxymethyl)phenyl]acetamide?

The IUPAC name of 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[4-(hydroxymethyl)phenyl]acetamide (CID 138594676) is 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[4-(hydroxymethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[4-(hydroxymethyl)phenyl]acetamide is Cc1cccc(-n2nc(CC(=O)Nc3ccc(CO)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-(hydroxymethyl)phenyl]acetamide?

The InChIKey is DDMWSTHKWSYTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-16-3-2-4-24(27-16)30-22(18-7-10-21-23(11-18)33-15-26-21)12-20(29-30)13-25(32)28-19-8-5-17(14-31)6-9-19/h2-12,15,31H,13-14H2,1H3,(H,28,32).

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

2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[4-(hydroxymethyl)phenyl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 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-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 138594676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).