5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

C28H28N2O5S — CID 67986914

IUPAC5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCCOCCOc1ccc(-c2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)c(C)n1
InChIInChI=1S/C28H28N2O5S/c1-3-33-15-16-34-28-14-12-21(18(2)29-28)22-5-4-6-24-23(22)11-13-25(24)35-20-9-7-19(8-10-20)26-17-27(31)30-36(26)32/h4-10,12,14,17,25H,3,11,13,15-16H2,1-2H3,(H,30,31)/t25-,36?/m1/s1
InChIKeyNCUDBZOUTGVRPT-NNHKGWTCSA-N
MW504.61 g/mol
LogP4.67
Rot. Bonds9

About 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 67986914) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
PubChem CID67986914
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCCOCCOc1ccc(-c2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)c(C)n1
InChIInChI=1S/C28H28N2O5S/c1-3-33-15-16-34-28-14-12-21(18(2)29-28)22-5-4-6-24-23(22)11-13-25(24)35-20-9-7-19(8-10-20)26-17-27(31)30-36(26)32/h4-10,12,14,17,25H,3,11,13,15-16H2,1-2H3,(H,30,31)/t25-,36?/m1/s1
InChIKeyNCUDBZOUTGVRPT-NNHKGWTCSA-N
XLogP4.67
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 67986914) is 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is CCOCCOc1ccc(-c2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)c(C)n1.
What is the InChIKey of 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is NCUDBZOUTGVRPT-NNHKGWTCSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-3-33-15-16-34-28-14-12-21(18(2)29-28)22-5-4-6-24-23(22)11-13-25(24)35-20-9-7-19(8-10-20)26-17-27(31)30-36(26)32/h4-10,12,14,17,25H,3,11,13,15-16H2,1-2H3,(H,30,31)/t25-,36?/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 504.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 67986914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).