3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid

C13H20N2O2S — CID 103487248

IUPAC3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC1CCCN(c2nc(CCC(=O)O)cs2)C1C
InChIInChI=1S/C13H20N2O2S/c1-9-4-3-7-15(10(9)2)13-14-11(8-18-13)5-6-12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyDGDJLKONIDPBGB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.79
Rot. Bonds4

About 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487248) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487248
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC1CCCN(c2nc(CCC(=O)O)cs2)C1C
InChIInChI=1S/C13H20N2O2S/c1-9-4-3-7-15(10(9)2)13-14-11(8-18-13)5-6-12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyDGDJLKONIDPBGB-UHFFFAOYSA-N
XLogP2.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(chloromethyl)-2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazole
CID 62122876
3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103486210
2-[2-(2-methylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575363
2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576345
3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
CID 103486642
2-(3-chloro-2-methylpiperidin-1-yl)-4-ethyl-1,3-thiazole
CID 131043281
3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103485991
ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487795
3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103488147
4-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1,3-thiazol-4-yl]butanoic acid
CID 103979360
3-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087902
3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487569

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid (CID 103487248) is 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid is CC1CCCN(c2nc(CCC(=O)O)cs2)C1C.
What is the InChIKey of 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is DGDJLKONIDPBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-4-3-7-15(10(9)2)13-14-11(8-18-13)5-6-12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).