2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide

C21H23F3N6O3S2 — CID 70938371

About 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide

2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide (PubChem CID 70938371) has the molecular formula C21H23F3N6O3S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide
• PubChem CID: 70938371
• Molecular Formula: C21H23F3N6O3S2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.12
• IUPAC Name: 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(NS(=O)(=O)C(C)(C)C)CON3)s2)c1
• InChI: InChI=1S/C21H23F3N6O3S2/c1-12-7-13(9-14(8-12)27-18-25-6-5-16(28-18)21(22,23)24)15-10-26-17(34-15)20(11-33-29-20)30-35(31,32)19(2,3)4/h5-10,29-30H,11H2,1-4H3,(H,25,27,28)
• InChIKey: RWGIYLNMRFMELZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide?

The IUPAC name of 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide (CID 70938371) is 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide.

What is the SMILES notation for 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide?

The canonical SMILES for 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(NS(=O)(=O)C(C)(C)C)CON3)s2)c1.

What is the InChIKey of 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide?

The InChIKey is RWGIYLNMRFMELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3S2/c1-12-7-13(9-14(8-12)27-18-25-6-5-16(28-18)21(22,23)24)15-10-26-17(34-15)20(11-33-29-20)30-35(31,32)19(2,3)4/h5-10,29-30H,11H2,1-4H3,(H,25,27,28).

What are the key properties of 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide?

2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide has a molecular weight of 528.58 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]oxazetidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 70938371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).