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

C23H21ClN4O3S — CID 46258390

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

4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide (PubChem CID 46258390) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
• PubChem CID: 46258390
• Molecular Formula: C23H21ClN4O3S
• Molecular Weight: 468.97 g/mol
• Exact Mass: 468.10
• IUPAC Name: 4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
• SMILES: CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2s1
• InChI: InChI=1S/C23H21ClN4O3S/c1-14(2)11-20-27-28-21(29)12-18(26-23(28)32-20)13-31-19-9-7-17(8-10-19)25-22(30)15-3-5-16(24)6-4-15/h3-10,12,14H,11,13H2,1-2H3,(H,25,30)
• InChIKey: VZIMBSBXEGMKES-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.97
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide (CID 46258390) is 4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide is CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2s1.

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

The InChIKey is VZIMBSBXEGMKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-14(2)11-20-27-28-21(29)12-18(26-23(28)32-20)13-31-19-9-7-17(8-10-19)25-22(30)15-3-5-16(24)6-4-15/h3-10,12,14H,11,13H2,1-2H3,(H,25,30).

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

4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide has a molecular weight of 468.97 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide is sourced from PubChem (CID 46258390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).