3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C22H17F2N3O2S — CID 43986008

About 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986008) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43986008
• Molecular Formula: C22H17F2N3O2S
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.10
• IUPAC Name: 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(F)c(F)c3)nc12
• InChI: InChI=1S/C22H17F2N3O2S/c1-13-6-9-18(29-2)19-20(13)30-22(26-19)27(12-15-5-3-4-10-25-15)21(28)14-7-8-16(23)17(24)11-14/h3-11H,12H2,1-2H3
• InChIKey: APJMLXAJTFJPCL-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43986008) is 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(F)c(F)c3)nc12.

What is the InChIKey of 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is APJMLXAJTFJPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c1-13-6-9-18(29-2)19-20(13)30-22(26-19)27(12-15-5-3-4-10-25-15)21(28)14-7-8-16(23)17(24)11-14/h3-11H,12H2,1-2H3.

What are the key properties of 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 425.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).