2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C15H21F3N2O4S — CID 136576178

About 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 136576178) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 136576178
• Molecular Formula: C15H21F3N2O4S
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.12
• IUPAC Name: 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncc(CN2C(C)CCC(C(=O)O)C2C)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H20N2O2S.C2HF3O2/c1-8-4-5-12(13(16)17)9(2)15(8)7-11-6-14-10(3)18-11;3-2(4,5)1(6)7/h6,8-9,12H,4-5,7H2,1-3H3,(H,16,17);(H,6,7)
• InChIKey: QJRRSISMEBCWRI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.40
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 136576178) is 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ncc(CN2C(C)CCC(C(=O)O)C2C)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QJRRSISMEBCWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.C2HF3O2/c1-8-4-5-12(13(16)17)9(2)15(8)7-11-6-14-10(3)18-11;3-2(4,5)1(6)7/h6,8-9,12H,4-5,7H2,1-3H3,(H,16,17);(H,6,7).

What are the key properties of 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 382.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136576178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).