[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C₁₇H₁₈F₃N₅O₂S — CID 159930777

About [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 159930777) has the molecular formula C₁₇H₁₈F₃N₅O₂S and a molecular weight of 413.43 g/mol. Its IUPAC name is [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• PubChem CID: 159930777
• Molecular Formula: C₁₇H₁₈F₃N₅O₂S
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.11
• IUPAC Name: [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• SMILES: Cc1nc(Nc2sc(C(=O)N3CC4CCC(C3)O4)nc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2S/c1-8-12(17(18,19)20)5-21-16(23-8)24-13-9(2)22-14(28-13)15(26)25-6-10-3-4-11(7-25)27-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,21,23,24)
• InChIKey: GDNYTFLLHFMMQU-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The IUPAC name of [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 159930777) is [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

What is the SMILES notation for [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The canonical SMILES for [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is Cc1nc(Nc2sc(C(=O)N3CC4CCC(C3)O4)nc2C)ncc1C(F)(F)F.

What is the InChIKey of [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The InChIKey is GDNYTFLLHFMMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c1-8-12(17(18,19)20)5-21-16(23-8)24-13-9(2)22-14(28-13)15(26)25-6-10-3-4-11(7-25)27-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,21,23,24).

What are the key properties of [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 413.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 159930777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159930777 — identifiers, structure, computed properties (public domain)

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