2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide

C22H22F2N4O2S — CID 86945599

About 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide

2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide (PubChem CID 86945599) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide
• PubChem CID: 86945599
• Molecular Formula: C22H22F2N4O2S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide
• SMILES: CC(NC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C)c1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C22H22F2N4O2S/c1-12(2)19(28-20(29)18-15(23)7-4-8-16(18)24)21(30)26-13(3)22-27-17(11-31-22)14-6-5-9-25-10-14/h4-13,19H,1-3H3,(H,26,30)(H,28,29)
• InChIKey: LEBXABBCLRIYSR-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide?

The IUPAC name of 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide (CID 86945599) is 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide is CC(NC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C)c1nc(-c2cccnc2)cs1.

What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide?

The InChIKey is LEBXABBCLRIYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-12(2)19(28-20(29)18-15(23)7-4-8-16(18)24)21(30)26-13(3)22-27-17(11-31-22)14-6-5-9-25-10-14/h4-13,19H,1-3H3,(H,26,30)(H,28,29).

What are the key properties of 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide?

2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide is sourced from PubChem (CID 86945599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).