2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid

C19H24N2O3S — CID 97148782

IUPAC2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
SMILESCC[C@@]1(CO)CCCN(c2nc(-c3ccc(C)s3)ccc2C(=O)O)C1
InChIInChI=1S/C19H24N2O3S/c1-3-19(12-22)9-4-10-21(11-19)17-14(18(23)24)6-7-15(20-17)16-8-5-13(2)25-16/h5-8,22H,3-4,9-12H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeySIIWZUNAUIPKCO-LJQANCHMSA-N
MW360.48 g/mol
LogP3.81
Rot. Bonds5

About 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid

2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid (PubChem CID 97148782) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
PubChem CID97148782
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
SMILESCC[C@@]1(CO)CCCN(c2nc(-c3ccc(C)s3)ccc2C(=O)O)C1
InChIInChI=1S/C19H24N2O3S/c1-3-19(12-22)9-4-10-21(11-19)17-14(18(23)24)6-7-15(20-17)16-8-5-13(2)25-16/h5-8,22H,3-4,9-12H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeySIIWZUNAUIPKCO-LJQANCHMSA-N
XLogP3.81
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid (CID 97148782) is 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid is CC[C@@]1(CO)CCCN(c2nc(-c3ccc(C)s3)ccc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid?
The InChIKey is SIIWZUNAUIPKCO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-3-19(12-22)9-4-10-21(11-19)17-14(18(23)24)6-7-15(20-17)16-8-5-13(2)25-16/h5-8,22H,3-4,9-12H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid?
2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid has a molecular weight of 360.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 97148782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).