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

C13H20N2O2S — CID 63021005

IUPAC3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1ncc(CN2CCC(CCC(=O)O)CC2)s1
InChIInChI=1S/C13H20N2O2S/c1-10-14-8-12(18-10)9-15-6-4-11(5-7-15)2-3-13(16)17/h8,11H,2-7,9H2,1H3,(H,16,17)
InChIKeyJXQIXZQVHZUTNM-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.53
Rot. Bonds5

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

3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 63021005) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid
PubChem CID63021005
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1ncc(CN2CCC(CCC(=O)O)CC2)s1
InChIInChI=1S/C13H20N2O2S/c1-10-14-8-12(18-10)9-15-6-4-11(5-7-15)2-3-13(16)17/h8,11H,2-7,9H2,1H3,(H,16,17)
InChIKeyJXQIXZQVHZUTNM-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-Fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-2-methylpropan-1-one
CID 58293897
2,6-Dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 136576178
1-[(2-Ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 154868887
2-[1-[(2-Cyclopropyl-1,3-thiazol-5-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
CID 166278091
7-[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 166288152
1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic Acid Hydrochloride
CID 2768433
4-Methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylideneamino]pentanoic acid
CID 69143310
Tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate
CID 159489305
(4R)-4-(2-methyl-1,3-thiazol-5-yl)hexanoic acid
CID 169694112
1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic Acid
CID 1482109
6-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid
CID 54875978
Methyl 2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl]acetate
CID 55134329

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid (CID 63021005) is 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid is Cc1ncc(CN2CCC(CCC(=O)O)CC2)s1.
What is the InChIKey of 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is JXQIXZQVHZUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-14-8-12(18-10)9-15-6-4-11(5-7-15)2-3-13(16)17/h8,11H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid?
3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 63021005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).