3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid

C13H20N2O2S — CID 115090322

IUPAC3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCN1CCC(Cc2ncc(CCC(=O)O)s2)CC1
InChIInChI=1S/C13H20N2O2S/c1-15-6-4-10(5-7-15)8-12-14-9-11(18-12)2-3-13(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyHUZZTVOTZIQLKT-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.04
Rot. Bonds5

About 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 115090322) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID115090322
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCN1CCC(Cc2ncc(CCC(=O)O)s2)CC1
InChIInChI=1S/C13H20N2O2S/c1-15-6-4-10(5-7-15)8-12-14-9-11(18-12)2-3-13(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyHUZZTVOTZIQLKT-UHFFFAOYSA-N
XLogP2.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115090159
3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82424788
3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115091042
3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 82424704
3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771017
1-[2-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]ethanone
CID 115090032
3-[2-(1-ethylpiperidin-3-yl)-1,3-thiazol-5-yl]propanoic acid
CID 115090461
3-[5-(1-methylpiperidin-4-yl)pyrazin-2-yl]propanoic acid
CID 73439559
2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 115089869
2-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 115091039
1-[2-(piperidin-4-ylmethyl)-1,3-thiazol-5-yl]propan-2-one
CID 115090214
N-methyl-3-[2-(oxan-4-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 115090291

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid (CID 115090322) is 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid is CN1CCC(Cc2ncc(CCC(=O)O)s2)CC1.
What is the InChIKey of 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is HUZZTVOTZIQLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-15-6-4-10(5-7-15)8-12-14-9-11(18-12)2-3-13(16)17/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 115090322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).