methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate

C13H20N2O2S — CID 146164986

IUPACmethyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(N2CCCCC2)n1C
InChIInChI=1S/C13H20N2O2S/c1-14-11(15-8-4-3-5-9-15)6-7-12(14)18-10-13(16)17-2/h6-7H,3-5,8-10H2,1-2H3
InChIKeyUNGFUQUBJBWFIL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.28
Rot. Bonds4

About methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate

methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate (PubChem CID 146164986) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate
PubChem CID146164986
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(N2CCCCC2)n1C
InChIInChI=1S/C13H20N2O2S/c1-14-11(15-8-4-3-5-9-15)6-7-12(14)18-10-13(16)17-2/h6-7H,3-5,8-10H2,1-2H3
InChIKeyUNGFUQUBJBWFIL-UHFFFAOYSA-N
XLogP2.28
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-methylindol-2-yl)sulfanylacetate
CID 10704919
methyl 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 4548131
methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate
CID 66634662
methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride
CID 67628975
methyl 2-[4,6-di(piperidin-1-yl)pyrimidin-5-yl]acetate
CID 75443190
methyl 3-(6-oxo-3-piperidin-1-ylpyridazin-1-yl)propanoate
CID 59144402
methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841679
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
2-(4-methoxyphenyl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7579194
methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate
CID 168512721
methyl 2-(3-methoxy-2-pyrrolidin-1-ylphenyl)acetate
CID 168513456

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate (CID 146164986) is methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate is COC(=O)CSc1ccc(N2CCCCC2)n1C.
What is the InChIKey of methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate?
The InChIKey is UNGFUQUBJBWFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-14-11(15-8-4-3-5-9-15)6-7-12(14)18-10-13(16)17-2/h6-7H,3-5,8-10H2,1-2H3.
What are the key properties of methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate?
methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate has a molecular weight of 268.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-5-piperidin-1-ylpyrrol-2-yl)sulfanylacetate is sourced from PubChem (CID 146164986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).