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

C21H17ClN4O3S — CID 46258363

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

2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide (PubChem CID 46258363) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
• PubChem CID: 46258363
• Molecular Formula: C21H17ClN4O3S
• Molecular Weight: 440.91 g/mol
• Exact Mass: 440.07
• IUPAC Name: 2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
• SMILES: CCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1
• InChI: InChI=1S/C21H17ClN4O3S/c1-2-18-25-26-19(27)11-14(24-21(26)30-18)12-29-15-9-7-13(8-10-15)23-20(28)16-5-3-4-6-17(16)22/h3-11H,2,12H2,1H3,(H,23,28)
• InChIKey: QGFRFQVPYZYLDG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.91
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide (CID 46258363) is 2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide is CCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1.

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

The InChIKey is QGFRFQVPYZYLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-2-18-25-26-19(27)11-14(24-21(26)30-18)12-29-15-9-7-13(8-10-15)23-20(28)16-5-3-4-6-17(16)22/h3-11H,2,12H2,1H3,(H,23,28).

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

2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide has a molecular weight of 440.91 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 46258363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).