(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C22H32F3N3O5S — CID 155867720

About (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867720) has the molecular formula C22H32F3N3O5S and a molecular weight of 507.58 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155867720
• Molecular Formula: C22H32F3N3O5S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.20
• IUPAC Name: (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C)c(C(=O)N2CCC3(CC2)COC(CN2CCC(O)CC2)C3)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H31N3O3S.C2HF3O2/c1-14-18(27-15(2)21-14)19(25)23-9-5-20(6-10-23)11-17(26-13-20)12-22-7-3-16(24)4-8-22;3-2(4,5)1(6)7/h16-17,24H,3-13H2,1-2H3;(H,6,7)
• InChIKey: DQDONDIKSZZLCC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155867720) is (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(C)c(C(=O)N2CCC3(CC2)COC(CN2CCC(O)CC2)C3)s1.O=C(O)C(F)(F)F.

What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is DQDONDIKSZZLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.C2HF3O2/c1-14-18(27-15(2)21-14)19(25)23-9-5-20(6-10-23)11-17(26-13-20)12-22-7-3-16(24)4-8-22;3-2(4,5)1(6)7/h16-17,24H,3-13H2,1-2H3;(H,6,7).

What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 507.58 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).