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

C23H21ClN4O3S — CID 46258407

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

N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide (PubChem CID 46258407) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide
• PubChem CID: 46258407
• Molecular Formula: C23H21ClN4O3S
• Molecular Weight: 468.97 g/mol
• Exact Mass: 468.10
• IUPAC Name: N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide
• SMILES: CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4Cl)c3)nc2s1
• InChI: InChI=1S/C23H21ClN4O3S/c1-2-3-11-20-27-28-21(29)13-16(26-23(28)32-20)14-31-17-8-6-7-15(12-17)25-22(30)18-9-4-5-10-19(18)24/h4-10,12-13H,2-3,11,14H2,1H3,(H,25,30)
• InChIKey: ORZGBHIBBYUVEH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.97
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide (CID 46258407) is N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide.

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

The canonical SMILES for N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide is CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4Cl)c3)nc2s1.

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

The InChIKey is ORZGBHIBBYUVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-2-3-11-20-27-28-21(29)13-16(26-23(28)32-20)14-31-17-8-6-7-15(12-17)25-22(30)18-9-4-5-10-19(18)24/h4-10,12-13H,2-3,11,14H2,1H3,(H,25,30).

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

N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide has a molecular weight of 468.97 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 46258407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).