2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid

C14H20N2O4S — CID 94970835

IUPAC2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(CN2CCC(C(=O)O)CC2)sc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-2-3-10-12(14(19)20)21-11(15-10)8-16-6-4-9(5-7-16)13(17)18/h9H,2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyNLLZEKAMIFFTKR-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.09
Rot. Bonds6

About 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid

2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 94970835) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID94970835
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(CN2CCC(C(=O)O)CC2)sc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-2-3-10-12(14(19)20)21-11(15-10)8-16-6-4-9(5-7-16)13(17)18/h9H,2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyNLLZEKAMIFFTKR-UHFFFAOYSA-N
XLogP2.09
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 94970835) is 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(CN2CCC(C(=O)O)CC2)sc1C(=O)O.
What is the InChIKey of 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NLLZEKAMIFFTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-3-10-12(14(19)20)21-11(15-10)8-16-6-4-9(5-7-16)13(17)18/h9H,2-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94970835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).