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

C21H25F6N5O5S — CID 155839204

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

9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839204) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839204
• Molecular Formula: C21H25F6N5O5S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.15
• IUPAC Name: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCC3(CC2)CN(c2ncccn2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5OS.2C2HF3O2/c1-14-20-15(12-24-14)11-21-7-3-17(4-8-21)13-22(9-10-23-17)16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-11,13H2,1H3;2*(H,6,7)
• InChIKey: RIIQPSUGWWLSBN-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155839204) is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CC2)CN(c2ncccn2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is RIIQPSUGWWLSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-14-20-15(12-24-14)11-21-7-3-17(4-8-21)13-22(9-10-23-17)16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-11,13H2,1H3;2*(H,6,7).

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

9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).