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

C22H17F2N3OS — CID 43966546

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966546) has the molecular formula C22H17F2N3OS and a molecular weight of 409.46 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966546
• Molecular Formula: C22H17F2N3OS
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.11
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)c(F)c3)nc12
• InChI: InChI=1S/C22H17F2N3OS/c1-13-5-6-14(2)20-19(13)26-22(29-20)27(12-15-4-3-9-25-11-15)21(28)16-7-8-17(23)18(24)10-16/h3-11H,12H2,1-2H3
• InChIKey: VHGCGYZBDGRUKN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide (CID 43966546) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)c(F)c3)nc12.

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

The InChIKey is VHGCGYZBDGRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3OS/c1-13-5-6-14(2)20-19(13)26-22(29-20)27(12-15-4-3-9-25-11-15)21(28)16-7-8-17(23)18(24)10-16/h3-11H,12H2,1-2H3.

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 409.46 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).