Research chemical
CAS Number: 1093633-45-4
![2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide molecular structure, CAS 1093633-45-4](/structure-images/1093633-45-4.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2936352
Exact Mass
429.115855
InChIKey
XZBJXBIBCDZGFL-UHFFFAOYSA-N
IUPAC Name
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILES String
CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=S
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is identified by CAS 1093633-45-4, with molecular formula C21H20FN3O4S, molecular weight 429.5, InChIKey XZBJXBIBCDZGFL-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Microtubule-associated protein tau, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Heavy atom count
30
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
6
Ring count
4
Aromatic rings
2
Topological polar surface area
71.11 Ų
Computed LogP
2.9
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CAS 1093633-45-4) is maintained as a commercial cas reference with formula C21H20FN3O4S, molecular weight 429. 50 g/mol, PubChem CID 2936352.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
ChEMBL reports experimental activity evidence for: Microtubule-associated protein tau (Homo sapiens) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Microtubule-associated protein tau
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.9
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.