[(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate

C26H36N2O5S — CID 144646118

IUPAC[(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate
SMILESCCCCCC(=O)O[C@@H](COc1ccc(CC2SC(O)NC2=O)cc1)C1=CC=C(CC)N(C)C1
InChIInChI=1S/C26H36N2O5S/c1-4-6-7-8-24(29)33-22(19-11-12-20(5-2)28(3)16-19)17-32-21-13-9-18(10-14-21)15-23-25(30)27-26(31)34-23/h9-14,22-23,26,31H,4-8,15-17H2,1-3H3,(H,27,30)/t22-,23?,26?/m0/s1
InChIKeySGBIAXLBLMQYPX-MFNHVEPQSA-N
MW488.65 g/mol
LogP3.77
Rot. Bonds12

About [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate

[(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate (PubChem CID 144646118) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate.

Molecular Properties

Compound Name[(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate
PubChem CID144646118
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name[(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate
SMILESCCCCCC(=O)O[C@@H](COc1ccc(CC2SC(O)NC2=O)cc1)C1=CC=C(CC)N(C)C1
InChIInChI=1S/C26H36N2O5S/c1-4-6-7-8-24(29)33-22(19-11-12-20(5-2)28(3)16-19)17-32-21-13-9-18(10-14-21)15-23-25(30)27-26(31)34-23/h9-14,22-23,26,31H,4-8,15-17H2,1-3H3,(H,27,30)/t22-,23?,26?/m0/s1
InChIKeySGBIAXLBLMQYPX-MFNHVEPQSA-N
XLogP3.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride
CID 53353928
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100701
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100700
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate
CID 46911354
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
CID 123732132
5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123713366
4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
CID 123989086
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate
CID 88929414
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
CID 19823077
5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2294288

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate?
The IUPAC name of [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate (CID 144646118) is [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate.
What is the SMILES notation for [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate?
The canonical SMILES for [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate is CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(O)NC2=O)cc1)C1=CC=C(CC)N(C)C1.
What is the InChIKey of [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate?
The InChIKey is SGBIAXLBLMQYPX-MFNHVEPQSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-4-6-7-8-24(29)33-22(19-11-12-20(5-2)28(3)16-19)17-32-21-13-9-18(10-14-21)15-23-25(30)27-26(31)34-23/h9-14,22-23,26,31H,4-8,15-17H2,1-3H3,(H,27,30)/t22-,23?,26?/m0/s1.
What are the key properties of [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate?
[(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate has a molecular weight of 488.65 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate is sourced from PubChem (CID 144646118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).