2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide

C22H19FN4O3S — CID 46258330

About 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide

2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide (PubChem CID 46258330) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
• PubChem CID: 46258330
• Molecular Formula: C22H19FN4O3S
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.12
• IUPAC Name: 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
• SMILES: CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4F)c3)nc2s1
• InChI: InChI=1S/C22H19FN4O3S/c1-13(2)21-26-27-19(28)11-15(25-22(27)31-21)12-30-16-7-5-6-14(10-16)24-20(29)17-8-3-4-9-18(17)23/h3-11,13H,12H2,1-2H3,(H,24,29)
• InChIKey: XNPKBIZZMOYDNL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide?

The IUPAC name of 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide (CID 46258330) is 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide?

The canonical SMILES for 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide is CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4F)c3)nc2s1.

What is the InChIKey of 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide?

The InChIKey is XNPKBIZZMOYDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-13(2)21-26-27-19(28)11-15(25-22(27)31-21)12-30-16-7-5-6-14(10-16)24-20(29)17-8-3-4-9-18(17)23/h3-11,13H,12H2,1-2H3,(H,24,29).

What are the key properties of 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide?

2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide has a molecular weight of 438.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 46258330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).