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

C25H26N4O4S — CID 20874311

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

N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide (PubChem CID 20874311) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 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-phenoxypropanamide.

Molecular Properties

• Compound Name: N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide
• PubChem CID: 20874311
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide
• SMILES: CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)C(C)Oc4ccccc4)c3)nc2s1
• InChI: InChI=1S/C25H26N4O4S/c1-3-4-13-22-28-29-23(30)15-19(27-25(29)34-22)16-32-21-12-8-9-18(14-21)26-24(31)17(2)33-20-10-6-5-7-11-20/h5-12,14-15,17H,3-4,13,16H2,1-2H3,(H,26,31)
• InChIKey: ZDWJTZYPAJSKCN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-phenoxypropanamide?

The IUPAC name of N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide (CID 20874311) is N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide.

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-phenoxypropanamide?

The canonical SMILES for N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide is CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)C(C)Oc4ccccc4)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-phenoxypropanamide?

The InChIKey is ZDWJTZYPAJSKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-3-4-13-22-28-29-23(30)15-19(27-25(29)34-22)16-32-21-12-8-9-18(14-21)26-24(31)17(2)33-20-10-6-5-7-11-20/h5-12,14-15,17H,3-4,13,16H2,1-2H3,(H,26,31).

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-phenoxypropanamide?

N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide has a molecular weight of 478.57 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenoxypropanamide is sourced from PubChem (CID 20874311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).