3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione

C24H22N2O3S — CID 139901346

IUPAC3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1C(CCc1cccnc1)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c27-23-17-30-24(28)26(23)21(11-8-18-5-4-14-25-15-18)16-29-22-12-9-20(10-13-22)19-6-2-1-3-7-19/h1-7,9-10,12-15,21H,8,11,16-17H2
InChIKeyQAFPTIUKIUJUPE-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.82
Rot. Bonds8

About 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione

3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 139901346) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione
PubChem CID139901346
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1C(CCc1cccnc1)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c27-23-17-30-24(28)26(23)21(11-8-18-5-4-14-25-15-18)16-29-22-12-9-20(10-13-22)19-6-2-1-3-7-19/h1-7,9-10,12-15,21H,8,11,16-17H2
InChIKeyQAFPTIUKIUJUPE-UHFFFAOYSA-N
XLogP4.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol
CID 54152747
(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
4-[4-[(2R)-2-hydroxy-4-pyridin-3-ylbutoxy]phenyl]-1-methylpyridin-2-one
CID 54376995
4-[4-[(2R)-2-hydroxy-4-pyridin-3-ylbutoxy]phenyl]-1H-pyridin-2-one
CID 20637932
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
(2R)-1-(2-chloro-4-phenylphenoxy)-4-pyridin-3-ylbutan-2-ol
CID 54290314
(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
CID 20692756
1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid
CID 67597547
3-(4-phenylphenoxy)-1-pyridin-3-ylpropan-1-amine
CID 67809514
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
tert-butyl-[1-[4-(3,5-difluoro-4-methylphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]oxy-dimethylsilane
CID 70186593
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione (CID 139901346) is 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1C(CCc1cccnc1)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QAFPTIUKIUJUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c27-23-17-30-24(28)26(23)21(11-8-18-5-4-14-25-15-18)16-29-22-12-9-20(10-13-22)19-6-2-1-3-7-19/h1-7,9-10,12-15,21H,8,11,16-17H2.
What are the key properties of 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione?
3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 418.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139901346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).