2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid

C14H23N3O2S — CID 81337410

IUPAC2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCN1CCC(Cn2c(C)cnc2SCC(=O)O)CC1
InChIInChI=1S/C14H23N3O2S/c1-3-16-6-4-12(5-7-16)9-17-11(2)8-15-14(17)20-10-13(18)19/h8,12H,3-7,9-10H2,1-2H3,(H,18,19)
InChIKeyASDSOKWQGZIOIA-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.10
Rot. Bonds6

About 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337410) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337410
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCN1CCC(Cn2c(C)cnc2SCC(=O)O)CC1
InChIInChI=1S/C14H23N3O2S/c1-3-16-6-4-12(5-7-16)9-17-11(2)8-15-14(17)20-10-13(18)19/h8,12H,3-7,9-10H2,1-2H3,(H,18,19)
InChIKeyASDSOKWQGZIOIA-UHFFFAOYSA-N
XLogP2.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81337410) is 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid is CCN1CCC(Cn2c(C)cnc2SCC(=O)O)CC1.
What is the InChIKey of 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is ASDSOKWQGZIOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-16-6-4-12(5-7-16)9-17-11(2)8-15-14(17)20-10-13(18)19/h8,12H,3-7,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 297.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).