[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride

C25H31ClN2O5S — CID 53353928

IUPAC[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride
SMILESCCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(CC)nc1.Cl
InChIInChI=1S/C25H30N2O5S.ClH/c1-3-5-6-7-23(28)32-21(18-10-11-19(4-2)26-15-18)16-31-20-12-8-17(9-13-20)14-22-24(29)27-25(30)33-22;/h8-13,15,21-22H,3-7,14,16H2,1-2H3,(H,27,29,30);1H/t21-,22?;/m0./s1
InChIKeyLELPEKSNINMHGX-GYFCLUQUSA-N
MW507.05 g/mol
LogP5.20
Rot. Bonds12

About [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride

[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride (PubChem CID 53353928) has the molecular formula C25H31ClN2O5S and a molecular weight of 507.05 g/mol. Its IUPAC name is [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride.

Molecular Properties

Compound Name[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride
PubChem CID53353928
Molecular FormulaC25H31ClN2O5S
Molecular Weight507.05 g/mol
Exact Mass506.16
IUPAC Name[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride
SMILESCCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(CC)nc1.Cl
InChIInChI=1S/C25H30N2O5S.ClH/c1-3-5-6-7-23(28)32-21(18-10-11-19(4-2)26-15-18)16-31-20-12-8-17(9-13-20)14-22-24(29)27-25(30)33-22;/h8-13,15,21-22H,3-7,14,16H2,1-2H3,(H,27,29,30);1H/t21-,22?;/m0./s1
InChIKeyLELPEKSNINMHGX-GYFCLUQUSA-N
XLogP5.20
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.05
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride?
The IUPAC name of [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride (CID 53353928) is [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride.
What is the SMILES notation for [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride?
The canonical SMILES for [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride is CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(CC)nc1.Cl.
What is the InChIKey of [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride?
The InChIKey is LELPEKSNINMHGX-GYFCLUQUSA-N. The full InChI is InChI=1S/C25H30N2O5S.ClH/c1-3-5-6-7-23(28)32-21(18-10-11-19(4-2)26-15-18)16-31-20-12-8-17(9-13-20)14-22-24(29)27-25(30)33-22;/h8-13,15,21-22H,3-7,14,16H2,1-2H3,(H,27,29,30);1H/t21-,22?;/m0./s1.
What are the key properties of [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride?
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride has a molecular weight of 507.05 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride is sourced from PubChem (CID 53353928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).