3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid

C15H21N3O3S — CID 118776430

IUPAC3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)CSc2nccc(C)n2)C1
InChIInChI=1S/C15H21N3O3S/c1-3-15(13(20)21)6-4-8-18(10-15)12(19)9-22-14-16-7-5-11(2)17-14/h5,7H,3-4,6,8-10H2,1-2H3,(H,20,21)
InChIKeyICQSEBYEXDYYPM-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.98
Rot. Bonds5

About 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid

3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid (PubChem CID 118776430) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid
PubChem CID118776430
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)CSc2nccc(C)n2)C1
InChIInChI=1S/C15H21N3O3S/c1-3-15(13(20)21)6-4-8-18(10-15)12(19)9-22-14-16-7-5-11(2)17-14/h5,7H,3-4,6,8-10H2,1-2H3,(H,20,21)
InChIKeyICQSEBYEXDYYPM-UHFFFAOYSA-N
XLogP1.98
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid (CID 118776430) is 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)CSc2nccc(C)n2)C1.
What is the InChIKey of 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid?
The InChIKey is ICQSEBYEXDYYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-15(13(20)21)6-4-8-18(10-15)12(19)9-22-14-16-7-5-11(2)17-14/h5,7H,3-4,6,8-10H2,1-2H3,(H,20,21).
What are the key properties of 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid?
3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 118776430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).