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

C21H15ClFN3OS — CID 41319050

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

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41319050) has the molecular formula C21H15ClFN3OS and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 41319050
• Molecular Formula: C21H15ClFN3OS
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.06
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C21H15ClFN3OS/c22-16-5-8-18-19(11-16)28-21(25-18)26(13-15-2-1-9-24-12-15)20(27)10-14-3-6-17(23)7-4-14/h1-9,11-12H,10,13H2
• InChIKey: IUISAKBGARUUBC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 41319050) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1ccc(F)cc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1.

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

The InChIKey is IUISAKBGARUUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3OS/c22-16-5-8-18-19(11-16)28-21(25-18)26(13-15-2-1-9-24-12-15)20(27)10-14-3-6-17(23)7-4-14/h1-9,11-12H,10,13H2.

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

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 411.89 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41319050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).