Research chemical
CAS Number: 1031756-94-1
![4-Amino-N5-[1-(4-fluorophenyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]-N5-(2-thienylmethyl)-3,5-isothiazoledicarboxamide molecular structure, CAS 1031756-94-1](/structure-images/1031756-94-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
Not available
Exact Mass
523.11481
InChIKey
FHORBORFILJJHW-UHFFFAOYSA-N
IUPAC Name
4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILES String
NC(=O)c1nsc(C(=O)N(Cc2cccs2)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N
No physical property values available.
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.
4-Amino-N5-[1-(4-fluorophenyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]-N5-(2-thienylmethyl)-3,5-isothiazoledicarboxamide is identified by CAS 1031756-94-1, with molecular formula C25H22FN5O3S2, molecular weight 523.6, InChIKey FHORBORFILJJHW-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
36
H-bond acceptors
8
H-bond donors
5
Rotatable bonds
9
Ring count
4
Aromatic rings
4
Topological polar surface area
131.41 Ų
Computed LogP
3.72
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
4-Amino-N5-[1-(4-fluorophenyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]-N5-(2-thienylmethyl)-3,5-isothiazoledicarboxamide (CAS 1031756-94-1) is maintained as a commercial cas reference with formula C25H22FN5O3S2, molecular weight 523. 60 g/mol, PubChem CID 3177582.
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.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.