3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid

C20H24N2O3S — CID 120536762

IUPAC3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(Cc2nc(C(=O)N3CCCCC3CCC(=O)O)cs2)cc1
InChIInChI=1S/C20H24N2O3S/c1-14-5-7-15(8-6-14)12-18-21-17(13-26-18)20(25)22-11-3-2-4-16(22)9-10-19(23)24/h5-8,13,16H,2-4,9-12H2,1H3,(H,23,24)
InChIKeyOHNLYQKYGVRTEP-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.90
Rot. Bonds6

About 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid

3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid (PubChem CID 120536762) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid
PubChem CID120536762
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(Cc2nc(C(=O)N3CCCCC3CCC(=O)O)cs2)cc1
InChIInChI=1S/C20H24N2O3S/c1-14-5-7-15(8-6-14)12-18-21-17(13-26-18)20(25)22-11-3-2-4-16(22)9-10-19(23)24/h5-8,13,16H,2-4,9-12H2,1H3,(H,23,24)
InChIKeyOHNLYQKYGVRTEP-UHFFFAOYSA-N
XLogP3.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65199299
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 66378378
3-[1-(thiadiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65214242
(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371189
3-[(2R)-1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]propanoic acid
CID 126450775
3-[1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidin-2-yl]propanoic acid
CID 62212389
(2-benzyl-1,3-thiazol-4-yl)-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 96576018
3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid
CID 91842017
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(4-methylphenyl)piperidin-1-yl]methanone
CID 120632846
3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62217813
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
CID 126839363
4-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]morpholine-2-carboxylic acid
CID 120526092

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid (CID 120536762) is 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid is Cc1ccc(Cc2nc(C(=O)N3CCCCC3CCC(=O)O)cs2)cc1.
What is the InChIKey of 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid?
The InChIKey is OHNLYQKYGVRTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-5-7-15(8-6-14)12-18-21-17(13-26-18)20(25)22-11-3-2-4-16(22)9-10-19(23)24/h5-8,13,16H,2-4,9-12H2,1H3,(H,23,24).
What are the key properties of 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid?
3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid has a molecular weight of 372.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 120536762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).