2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid

C13H20N2O2S — CID 82068978

IUPAC2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC1CC(C)CN(Cc2scnc2CC(=O)O)C1
InChIInChI=1S/C13H20N2O2S/c1-9-3-10(2)6-15(5-9)7-12-11(4-13(16)17)14-8-18-12/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyZTWQMXFCTQYOBF-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.25
Rot. Bonds4

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

2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 82068978) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID82068978
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC1CC(C)CN(Cc2scnc2CC(=O)O)C1
InChIInChI=1S/C13H20N2O2S/c1-9-3-10(2)6-15(5-9)7-12-11(4-13(16)17)14-8-18-12/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyZTWQMXFCTQYOBF-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068983
2-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068989
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82068988
2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid
CID 174616560
(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70744984
2-[2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575566
3-(3,5-dimethylpiperidin-1-yl)-N-phenylpropanamide;hydrochloride
CID 126467812
2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82069204
4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 171682245
3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 82165851
5-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-ol
CID 130802820
(3S,5R)-5-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-ol
CID 130802814

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (CID 82068978) is 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is CC1CC(C)CN(Cc2scnc2CC(=O)O)C1.
What is the InChIKey of 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ZTWQMXFCTQYOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-3-10(2)6-15(5-9)7-12-11(4-13(16)17)14-8-18-12/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 268.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82068978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).