1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea

C21H24N4O4S — CID 59411586

IUPAC1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea
SMILESCCc1ccnc(NC(=O)N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C21H24N4O4S/c1-3-14-8-9-22-18(13-14)23-20(27)25(2)10-11-29-16-6-4-15(5-7-16)12-17-19(26)24-21(28)30-17/h4-9,13,17H,3,10-12H2,1-2H3,(H,22,23,27)(H,24,26,28)
InChIKeyOXFSLCRBQSGLKQ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.08
Rot. Bonds8

About 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea

1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea (PubChem CID 59411586) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea.

Molecular Properties

Compound Name1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea
PubChem CID59411586
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea
SMILESCCc1ccnc(NC(=O)N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C21H24N4O4S/c1-3-14-8-9-22-18(13-14)23-20(27)25(2)10-11-29-16-6-4-15(5-7-16)12-17-19(26)24-21(28)30-17/h4-9,13,17H,3,10-12H2,1-2H3,(H,22,23,27)(H,24,26,28)
InChIKeyOXFSLCRBQSGLKQ-UHFFFAOYSA-N
XLogP3.08
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea
CID 91139014
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
5-[[4-[2-[[4-(4-methoxyphenoxy)-2-pyridinyl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10127979
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate
CID 173361637
CID 171990495
CID 171990495
5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139702308
5-[[4-[2-[methyl-(4-phenylsulfanyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10217227
(5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 87207380
(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
CID 87897089
CID 87897089
5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310499

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea?
The IUPAC name of 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea (CID 59411586) is 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea.
What is the SMILES notation for 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea?
The canonical SMILES for 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea is CCc1ccnc(NC(=O)N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)c1.
What is the InChIKey of 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea?
The InChIKey is OXFSLCRBQSGLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-3-14-8-9-22-18(13-14)23-20(27)25(2)10-11-29-16-6-4-15(5-7-16)12-17-19(26)24-21(28)30-17/h4-9,13,17H,3,10-12H2,1-2H3,(H,22,23,27)(H,24,26,28).
What are the key properties of 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea?
1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea has a molecular weight of 428.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea is sourced from PubChem (CID 59411586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).