5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one

C20H18F3N5O2S — CID 67432576

About 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one

5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one (PubChem CID 67432576) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one.

Molecular Properties

• Compound Name: 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
• PubChem CID: 67432576
• Molecular Formula: C20H18F3N5O2S
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.11
• IUPAC Name: 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
• SMILES: O=C1CCC(O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)CCN1
• InChI: InChI=1S/C20H18F3N5O2S/c21-20(22,23)15-5-8-25-18(28-15)27-13-3-1-2-12(10-13)14-11-26-17(31-14)19(30)6-4-16(29)24-9-7-19/h1-3,5,8,10-11,30H,4,6-7,9H2,(H,24,29)(H,25,27,28)
• InChIKey: QAOMYTSDZNFYHK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?

The IUPAC name of 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one (CID 67432576) is 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one.

What is the SMILES notation for 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?

The canonical SMILES for 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one is O=C1CCC(O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)CCN1.

What is the InChIKey of 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?

The InChIKey is QAOMYTSDZNFYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c21-20(22,23)15-5-8-25-18(28-15)27-13-3-1-2-12(10-13)14-11-26-17(31-14)19(30)6-4-16(29)24-9-7-19/h1-3,5,8,10-11,30H,4,6-7,9H2,(H,24,29)(H,25,27,28).

What are the key properties of 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?

5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one has a molecular weight of 449.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one is sourced from PubChem (CID 67432576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).