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Urea, N-(2-(2-((3-fluorophenyl)imino)-4-(4-(4-morpholinyl)phenyl)-3(2H)-thiazolyl)ethyl)-N'-methyl-

PubChem CID
11949660
Structure
Urea, N-(2-(2-((3-fluorophenyl)imino)-4-(4-(4-morpholinyl)phenyl)-3(2H)-thiazolyl)ethyl)-N'-methyl-_small.png
Urea, N-(2-(2-((3-fluorophenyl)imino)-4-(4-(4-morpholinyl)phenyl)-3(2H)-thiazolyl)ethyl)-N'-methyl-_3D_Structure.png
Molecular Formula
Synonyms
  • SMP-028
  • 914389-14-3
  • 01S5TJ17UC
  • UNII-01S5TJ17UC
  • Urea, N-(2-(2-((3-fluorophenyl)imino)-4-(4-(4-morpholinyl)phenyl)-3(2H)-thiazolyl)ethyl)-N'-methyl-
Molecular Weight
455.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-11-20
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Urea, N-(2-(2-((3-fluorophenyl)imino)-4-(4-(4-morpholinyl)phenyl)-3(2H)-thiazolyl)ethyl)-N'-methyl-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-[2-(3-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]ethyl]-3-methylurea
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C23H26FN5O2S/c1-25-22(30)26-9-10-29-21(16-32-23(29)27-19-4-2-3-18(24)15-19)17-5-7-20(8-6-17)28-11-13-31-14-12-28/h2-8,15-16H,9-14H2,1H3,(H2,25,26,30)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

NBGPMRBRSOZDOV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CNC(=O)NCCN1C(=CSC1=NC2=CC(=CC=C2)F)C3=CC=C(C=C3)N4CCOCC4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C23H26FN5O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

914389-14-3

2.3.2 UNII

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • N-(2-(2-((3-fluorophenyl)imino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3(2H)-yl)ethyl)-N'-methylurea
  • SMP-028

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
455.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
455.17912442 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
455.17912442 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
94.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
692
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Drug and Medication Information

6.1 Clinical Trials

6.1.1 EU Clinical Trials Register

7 Associated Disorders and Diseases

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

8.3 Chemical Co-Occurrences in Literature

8.4 Chemical-Gene Co-Occurrences in Literature

8.5 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Classification

10.1 MeSH Tree

10.2 ChemIDplus

10.3 PFAS and Fluorinated Organic Compounds in PubChem

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  3. EU Clinical Trials Register
  4. Therapeutic Target Database (TTD)
  5. PubChem
  6. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    N-(2-(2-((3-fluorophenyl)imino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3(2H)-yl)ethyl)-N'-methylurea
    https://www.ncbi.nlm.nih.gov/mesh/2000764
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS