3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid

C10H14N2O2S — CID 117215832

IUPAC3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(CN2CCCCC2)ns1
InChIInChI=1S/C10H14N2O2S/c13-10(14)9-6-8(11-15-9)7-12-4-2-1-3-5-12/h6H,1-5,7H2,(H,13,14)
InChIKeyPBVYZXCWTAGBHU-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.83
Rot. Bonds3

About 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid

3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 117215832) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
PubChem CID117215832
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(CN2CCCCC2)ns1
InChIInChI=1S/C10H14N2O2S/c13-10(14)9-6-8(11-15-9)7-12-4-2-1-3-5-12/h6H,1-5,7H2,(H,13,14)
InChIKeyPBVYZXCWTAGBHU-UHFFFAOYSA-N
XLogP1.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid (CID 117215832) is 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid is O=C(O)c1cc(CN2CCCCC2)ns1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is PBVYZXCWTAGBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c13-10(14)9-6-8(11-15-9)7-12-4-2-1-3-5-12/h6H,1-5,7H2,(H,13,14).
What are the key properties of 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).