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

C20H25F3N4O4S — CID 155859698

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

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155859698) has the molecular formula C20H25F3N4O4S and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155859698
• Molecular Formula: C20H25F3N4O4S
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncsc1CN1CC2(CC(CCOc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4O2S.C2HF3O2/c1-14-16(25-13-21-14)10-22-11-18(12-22)9-15(4-8-24-18)3-7-23-17-19-5-2-6-20-17;3-2(4,5)1(6)7/h2,5-6,13,15H,3-4,7-12H2,1H3;(H,6,7)
• InChIKey: OEBSSPPSMLFLNW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155859698) is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC2(CC(CCOc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is OEBSSPPSMLFLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.C2HF3O2/c1-14-16(25-13-21-14)10-22-11-18(12-22)9-15(4-8-24-18)3-7-23-17-19-5-2-6-20-17;3-2(4,5)1(6)7/h2,5-6,13,15H,3-4,7-12H2,1H3;(H,6,7).

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

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 474.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).