3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid

C21H28N2O2S — CID 122101047

IUPAC3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid
SMILESCC(C)c1ccc(-c2nc(CN3CCCC(CCC(=O)O)C3)cs2)cc1
InChIInChI=1S/C21H28N2O2S/c1-15(2)17-6-8-18(9-7-17)21-22-19(14-26-21)13-23-11-3-4-16(12-23)5-10-20(24)25/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,24,25)
InChIKeyGHQCWNPXTLUYLT-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.01
Rot. Bonds7

About 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid

3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid (PubChem CID 122101047) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid
PubChem CID122101047
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid
SMILESCC(C)c1ccc(-c2nc(CN3CCCC(CCC(=O)O)C3)cs2)cc1
InChIInChI=1S/C21H28N2O2S/c1-15(2)17-6-8-18(9-7-17)21-22-19(14-26-21)13-23-11-3-4-16(12-23)5-10-20(24)25/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,24,25)
InChIKeyGHQCWNPXTLUYLT-UHFFFAOYSA-N
XLogP5.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 122101002
2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]acetic acid
CID 62690788
3-phenyl-N-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]propanamide
CID 55738225
methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 155948517
N-[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 42960018
(3S)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 29231219
1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26652312
methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate
CID 52509966
5-methoxy-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-ol
CID 155969714
3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101339
1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
N-(4-methyl-2-pyridinyl)-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxamide
CID 55923069

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid (CID 122101047) is 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid is CC(C)c1ccc(-c2nc(CN3CCCC(CCC(=O)O)C3)cs2)cc1.
What is the InChIKey of 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid?
The InChIKey is GHQCWNPXTLUYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15(2)17-6-8-18(9-7-17)21-22-19(14-26-21)13-23-11-3-4-16(12-23)5-10-20(24)25/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid?
3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid has a molecular weight of 372.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).