2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid

C18H22N2O2S — CID 50984513

IUPAC2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1CCCCC1CCc1cccs1
InChIInChI=1S/C18H22N2O2S/c21-18(22)16-7-3-10-19-17(16)13-20-11-2-1-5-14(20)8-9-15-6-4-12-23-15/h3-4,6-7,10,12,14H,1-2,5,8-9,11,13H2,(H,21,22)
InChIKeyIPPYALSXVRDKOT-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.83
Rot. Bonds6

About 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid

2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 50984513) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID50984513
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1CCCCC1CCc1cccs1
InChIInChI=1S/C18H22N2O2S/c21-18(22)16-7-3-10-19-17(16)13-20-11-2-1-5-14(20)8-9-15-6-4-12-23-15/h3-4,6-7,10,12,14H,1-2,5,8-9,11,13H2,(H,21,22)
InChIKeyIPPYALSXVRDKOT-UHFFFAOYSA-N
XLogP3.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 50984513) is 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CN1CCCCC1CCc1cccs1.
What is the InChIKey of 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is IPPYALSXVRDKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-18(22)16-7-3-10-19-17(16)13-20-11-2-1-5-14(20)8-9-15-6-4-12-23-15/h3-4,6-7,10,12,14H,1-2,5,8-9,11,13H2,(H,21,22).
What are the key properties of 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50984513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).