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

C22H17FN4O3S — CID 46258425

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

N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide (PubChem CID 46258425) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide
• PubChem CID: 46258425
• Molecular Formula: C22H17FN4O3S
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.10
• IUPAC Name: N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide
• SMILES: O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1ccccc1F
• InChI: InChI=1S/C22H17FN4O3S/c23-18-7-2-1-6-17(18)20(29)24-14-4-3-5-16(10-14)30-12-15-11-19(28)27-22(25-15)31-21(26-27)13-8-9-13/h1-7,10-11,13H,8-9,12H2,(H,24,29)
• InChIKey: PTFBUVFIRUBUCP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide (CID 46258425) is N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide.

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

The canonical SMILES for N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide is O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1ccccc1F.

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

The InChIKey is PTFBUVFIRUBUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c23-18-7-2-1-6-17(18)20(29)24-14-4-3-5-16(10-14)30-12-15-11-19(28)27-22(25-15)31-21(26-27)13-8-9-13/h1-7,10-11,13H,8-9,12H2,(H,24,29).

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

N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide has a molecular weight of 436.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 46258425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).