2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide

C16H14F3N5O3S — CID 18267569

About 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 18267569) has the molecular formula C16H14F3N5O3S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 18267569
• Molecular Formula: C16H14F3N5O3S
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.08
• IUPAC Name: 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
• SMILES: Cc1cc(=O)n2nc(N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)sc2n1
• InChI: InChI=1S/C16H14F3N5O3S/c1-9-7-13(26)24-14(20-9)28-15(22-24)23(2)8-12(25)21-10-3-5-11(6-4-10)27-16(17,18)19/h3-7H,8H2,1-2H3,(H,21,25)
• InChIKey: LDLUPDDOULBVJP-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.38
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 18267569) is 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1cc(=O)n2nc(N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)sc2n1.

What is the InChIKey of 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is LDLUPDDOULBVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S/c1-9-7-13(26)24-14(20-9)28-15(22-24)23(2)8-12(25)21-10-3-5-11(6-4-10)27-16(17,18)19/h3-7H,8H2,1-2H3,(H,21,25).

What are the key properties of 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?

2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 413.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 18267569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).