[8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O7S — CID 155832141

About [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832141) has the molecular formula C20H26F6N4O7S and a molecular weight of 580.50 g/mol. Its IUPAC name is [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155832141
• Molecular Formula: C20H26F6N4O7S
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14
• IUPAC Name: [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CC2(CN(Cc3nccs3)C2)OCC1C(=O)N1CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N4O3S.2C2HF3O2/c1-18-10-16(11-19(12-16)8-14-17-4-7-24-14)22-9-13(18)15(21)20-5-2-3-6-23-20;2*3-2(4,5)1(6)7/h4,7,13H,2-3,5-6,8-12H2,1H3;2*(H,6,7)
• InChIKey: RKVBBYDGGGUITR-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 132.74 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	580.50
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155832141) is [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN1CC2(CN(Cc3nccs3)C2)OCC1C(=O)N1CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RKVBBYDGGGUITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S.2C2HF3O2/c1-18-10-16(11-19(12-16)8-14-17-4-7-24-14)22-9-13(18)15(21)20-5-2-3-6-23-20;2*3-2(4,5)1(6)7/h4,7,13H,2-3,5-6,8-12H2,1H3;2*(H,6,7).

What are the key properties of [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.50 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).