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

C22H19ClN4O3S — CID 46258534

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

4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide (PubChem CID 46258534) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
• PubChem CID: 46258534
• Molecular Formula: C22H19ClN4O3S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.09
• IUPAC Name: 4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
• SMILES: CCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc2s1
• InChI: InChI=1S/C22H19ClN4O3S/c1-2-4-19-26-27-20(28)12-17(25-22(27)31-19)13-30-18-6-3-5-16(11-18)24-21(29)14-7-9-15(23)10-8-14/h3,5-12H,2,4,13H2,1H3,(H,24,29)
• InChIKey: PCDWEDBAQKAPIB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide (CID 46258534) is 4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide is CCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc2s1.

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

The InChIKey is PCDWEDBAQKAPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-2-4-19-26-27-20(28)12-17(25-22(27)31-19)13-30-18-6-3-5-16(11-18)24-21(29)14-7-9-15(23)10-8-14/h3,5-12H,2,4,13H2,1H3,(H,24,29).

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

4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide has a molecular weight of 454.94 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 46258534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).