2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid

C13H21N3O2S — CID 114516191

IUPAC2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCN1CCC(CCn2ccnc2SCC(=O)O)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-6-2-11(3-7-15)4-8-16-9-5-14-13(16)19-10-12(17)18/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,18)
InChIKeyRXAZSPQABVAAMN-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.79
Rot. Bonds6

About 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 114516191) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID114516191
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCN1CCC(CCn2ccnc2SCC(=O)O)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-6-2-11(3-7-15)4-8-16-9-5-14-13(16)19-10-12(17)18/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,18)
InChIKeyRXAZSPQABVAAMN-UHFFFAOYSA-N
XLogP1.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
CID 63318633
2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 62992165
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
CID 61221455
2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 114173906
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 55039624
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 80688800
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 114516191) is 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is CN1CCC(CCn2ccnc2SCC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is RXAZSPQABVAAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-6-2-11(3-7-15)4-8-16-9-5-14-13(16)19-10-12(17)18/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,18).
What are the key properties of 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 283.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114516191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).