9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O5S — CID 155848648

About 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848648) has the molecular formula C22H27F6N5O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848648
• Molecular Formula: C22H27F6N5O5S
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.16
• IUPAC Name: 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(N2CCC3(CC2)CN(Cc2csc(C)n2)CCO3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N5OS.2C2HF3O2/c1-14-9-19-17(20-10-14)23-5-3-18(4-6-23)13-22(7-8-24-18)11-16-12-25-15(2)21-16;2*3-2(4,5)1(6)7/h9-10,12H,3-8,11,13H2,1-2H3;2*(H,6,7)
• InChIKey: SQCZHQBAUWAQRG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155848648) is 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCC3(CC2)CN(Cc2csc(C)n2)CCO3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SQCZHQBAUWAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.2C2HF3O2/c1-14-9-19-17(20-10-14)23-5-3-18(4-6-23)13-22(7-8-24-18)11-16-12-25-15(2)21-16;2*3-2(4,5)1(6)7/h9-10,12H,3-8,11,13H2,1-2H3;2*(H,6,7).

What are the key properties of 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).