2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid

C22H25F3N2O5S — CID 11518727

IUPAC2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1OC2(CCN(CC(Cc3cscn3)C(=O)O)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c1-14-17-4-2-3-5-18(17)20(25-14)6-8-22(9-7-20)11-15(19(23)24)10-16-12-26-13-21-16;3-2(4,5)1(6)7/h2-5,12-15H,6-11H2,1H3,(H,23,24);(H,6,7)
InChIKeyOQBIPJSZLICEDG-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.10
Rot. Bonds5

About 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid

2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11518727) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID11518727
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1OC2(CCN(CC(Cc3cscn3)C(=O)O)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c1-14-17-4-2-3-5-18(17)20(25-14)6-8-22(9-7-20)11-15(19(23)24)10-16-12-26-13-21-16;3-2(4,5)1(6)7/h2-5,12-15H,6-11H2,1H3,(H,23,24);(H,6,7)
InChIKeyOQBIPJSZLICEDG-UHFFFAOYSA-N
XLogP4.10
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 11518727) is 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid is CC1OC2(CCN(CC(Cc3cscn3)C(=O)O)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OQBIPJSZLICEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.C2HF3O2/c1-14-17-4-2-3-5-18(17)20(25-14)6-8-22(9-7-20)11-15(19(23)24)10-16-12-26-13-21-16;3-2(4,5)1(6)7/h2-5,12-15H,6-11H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 486.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11518727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).