2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid

C11H17N3O2S — CID 61221455

IUPAC2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCN1CCCC(n2ccnc2SCC(=O)O)C1
InChIInChI=1S/C11H17N3O2S/c1-13-5-2-3-9(7-13)14-6-4-12-11(14)17-8-10(15)16/h4,6,9H,2-3,5,7-8H2,1H3,(H,15,16)
InChIKeyUIFMFTSPSIFSKU-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.33
Rot. Bonds4

About 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid

2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 61221455) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID61221455
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCN1CCCC(n2ccnc2SCC(=O)O)C1
InChIInChI=1S/C11H17N3O2S/c1-13-5-2-3-9(7-13)14-6-4-12-11(14)17-8-10(15)16/h4,6,9H,2-3,5,7-8H2,1H3,(H,15,16)
InChIKeyUIFMFTSPSIFSKU-UHFFFAOYSA-N
XLogP1.33
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid (CID 61221455) is 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid is CN1CCCC(n2ccnc2SCC(=O)O)C1.
What is the InChIKey of 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is UIFMFTSPSIFSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-13-5-2-3-9(7-13)14-6-4-12-11(14)17-8-10(15)16/h4,6,9H,2-3,5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 255.34 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 61221455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).