N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide

C22H18FN3OS — CID 18572617

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 18572617) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 18572617
• Molecular Formula: C22H18FN3OS
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.12
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc(F)c3)nc2c1
• InChI: InChI=1S/C22H18FN3OS/c1-14-9-15(2)20-19(10-14)25-22(28-20)26(13-16-5-4-8-24-12-16)21(27)17-6-3-7-18(23)11-17/h3-12H,13H2,1-2H3
• InChIKey: TXFOZVOBZJAHFS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 18572617) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc(F)c3)nc2c1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is TXFOZVOBZJAHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-14-9-15(2)20-19(10-14)25-22(28-20)26(13-16-5-4-8-24-12-16)21(27)17-6-3-7-18(23)11-17/h3-12H,13H2,1-2H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 391.47 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 18572617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).