2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O6S — CID 155851906

About 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851906) has the molecular formula C20H22F6N4O6S and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851906
• Molecular Formula: C20H22F6N4O6S
• Molecular Weight: 560.47 g/mol
• Exact Mass: 560.12
• IUPAC Name: 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1CC2(CC(Oc3cnccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-14(23-11-19-12)8-20-9-16(10-20)6-13(2-5-21-16)22-15-7-17-3-4-18-15;2*3-2(4,5)1(6)7/h3-4,7,11,13H,2,5-6,8-10H2,1H3;2*(H,6,7)
• InChIKey: YVBAXKKLEJDEKQ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155851906) is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC2(CC(Oc3cnccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YVBAXKKLEJDEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-14(23-11-19-12)8-20-9-16(10-20)6-13(2-5-21-16)22-15-7-17-3-4-18-15;2*3-2(4,5)1(6)7/h3-4,7,11,13H,2,5-6,8-10H2,1H3;2*(H,6,7).

What are the key properties of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).