2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C22H18FN3OS2 — CID 41004610

About 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41004610) has the molecular formula C22H18FN3OS2 and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 41004610
• Molecular Formula: C22H18FN3OS2
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.09
• IUPAC Name: 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1ccc2nc(N(Cc3ccccn3)C(=O)CSc3ccc(F)cc3)sc2c1
• InChI: InChI=1S/C22H18FN3OS2/c1-15-5-10-19-20(12-15)29-22(25-19)26(13-17-4-2-3-11-24-17)21(27)14-28-18-8-6-16(23)7-9-18/h2-12H,13-14H2,1H3
• InChIKey: OWWCEJCKEXKEFF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 41004610) is 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc2nc(N(Cc3ccccn3)C(=O)CSc3ccc(F)cc3)sc2c1.

What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is OWWCEJCKEXKEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS2/c1-15-5-10-19-20(12-15)29-22(25-19)26(13-17-4-2-3-11-24-17)21(27)14-28-18-8-6-16(23)7-9-18/h2-12H,13-14H2,1H3.

What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41004610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).