2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid

C13H21N3O2S — CID 63318633

IUPAC2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCN(CCn1ccnc1SCC(=O)O)C1CCCC1
InChIInChI=1S/C13H21N3O2S/c1-15(11-4-2-3-5-11)8-9-16-7-6-14-13(16)19-10-12(17)18/h6-7,11H,2-5,8-10H2,1H3,(H,17,18)
InChIKeyDWZSTTAKGIUKPE-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.93
Rot. Bonds7

About 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 63318633) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID63318633
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCN(CCn1ccnc1SCC(=O)O)C1CCCC1
InChIInChI=1S/C13H21N3O2S/c1-15(11-4-2-3-5-11)8-9-16-7-6-14-13(16)19-10-12(17)18/h6-7,11H,2-5,8-10H2,1H3,(H,17,18)
InChIKeyDWZSTTAKGIUKPE-UHFFFAOYSA-N
XLogP1.93
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid (CID 63318633) is 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid is CN(CCn1ccnc1SCC(=O)O)C1CCCC1.
What is the InChIKey of 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DWZSTTAKGIUKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15(11-4-2-3-5-11)8-9-16-7-6-14-13(16)19-10-12(17)18/h6-7,11H,2-5,8-10H2,1H3,(H,17,18).
What are the key properties of 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 283.40 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 63318633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).