5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione

C18H19N3O3S — CID 158207999

IUPAC5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESNN(CCOc1ccc(CC2SC(=O)CC2=O)cc1)c1ccccn1
InChIInChI=1S/C18H19N3O3S/c19-21(17-3-1-2-8-20-17)9-10-24-14-6-4-13(5-7-14)11-16-15(22)12-18(23)25-16/h1-8,16H,9-12,19H2
InChIKeyFMXMKMFCMATAEF-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.98
Rot. Bonds7

About 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione

5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 158207999) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID158207999
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESNN(CCOc1ccc(CC2SC(=O)CC2=O)cc1)c1ccccn1
InChIInChI=1S/C18H19N3O3S/c19-21(17-3-1-2-8-20-17)9-10-24-14-6-4-13(5-7-14)11-16-15(22)12-18(23)25-16/h1-8,16H,9-12,19H2
InChIKeyFMXMKMFCMATAEF-UHFFFAOYSA-N
XLogP1.98
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100604
but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;propanedioic acid
CID 173120010
3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 88986829
but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 173164688
5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100598
5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41S,42S,43R,44R,45S,46R,47R,48R,49R,50R,51S,52S,53R,54R,55S,56S)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol;hydrochloride
CID 25082592
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
CID 71100666
5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100579
5-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 158974590
5-[[4-[2-[methyl-(4-phenylsulfanyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10217227
5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 175299843

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione (CID 158207999) is 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione is NN(CCOc1ccc(CC2SC(=O)CC2=O)cc1)c1ccccn1.
What is the InChIKey of 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is FMXMKMFCMATAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c19-21(17-3-1-2-8-20-17)9-10-24-14-6-4-13(5-7-14)11-16-15(22)12-18(23)25-16/h1-8,16H,9-12,19H2.
What are the key properties of 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 357.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 158207999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).