4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C24H21F2N3OS — CID 40996218

About 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40996218) has the molecular formula C24H21F2N3OS and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40996218
• Molecular Formula: C24H21F2N3OS
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.14
• IUPAC Name: 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1
• InChI: InChI=1S/C24H21F2N3OS/c1-24(2,3)17-8-6-16(7-9-17)22(30)29(14-15-5-4-10-27-13-15)23-28-21-19(26)11-18(25)12-20(21)31-23/h4-13H,14H2,1-3H3
• InChIKey: WBCKYKALYFMNGU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40996218) is 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CC(C)(C)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1.

What is the InChIKey of 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is WBCKYKALYFMNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3OS/c1-24(2,3)17-8-6-16(7-9-17)22(30)29(14-15-5-4-10-27-13-15)23-28-21-19(26)11-18(25)12-20(21)31-23/h4-13H,14H2,1-3H3.

What are the key properties of 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 437.52 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40996218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).