XR 5082
TL;DR: XR 5082 (CAS 174849-68-4) is a chemical compound with molecular formula C22H23N3O2S and molecular weight 393.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3E,6Z)-3-benzylidene-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione
Also Known As: XR 5082, 3-((4-((2-(Dimethylamino)ethyl)thio)phenyl)methylene)-6-(phenylmethylene)-2,5-piperazinedione, (3E,6Z)-3-benzylidene-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione, (3E,6Z)-3-benzylidene-6-[[4-(2-dimethylaminoethylsulfanyl)phenyl]methylidene]piperazine-2,5-dione
| Molecular Formula | C22H23N3O2S |
|---|---|
| Molecular Weight | 393.15 g/mol |
| LogP | 1.3745 |
| Topological Polar Surface Area | 68.96 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 393.1511 |
| Heavy Atoms | 28 |
| Complexity | 1147.3716 |
Chemical Identifiers
| CAS Number | 174849-68-4 |
|---|---|
| SMILES | CN(C)CCSC1=CC=C(C=C1)/C=C\2/C(=O)N/C(=C/C3=CC=CC=C3)/C(=O)N2 |
Product Overview
XR 5082 (CAS 174849-68-4), with molecular formula C22H23N3O2S and molecular weight 393.15 g/mol. IUPAC: (3E,6Z)-3-benzylidene-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione.
Chemical Property Profile of XR 5082
Property Insights of XR 5082
The XLogP value of 1.3745 suggests moderate lipophilicity, balancing water solubility and membrane permeability for XR 5082. The TPSA of 68.96 Ų falls within the moderate polarity range, balancing permeability and solubility for XR 5082. Following Lipinski's Rule of Five, XR 5082 has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of XR 5082?
The CAS number of XR 5082 is 174849-68-4.
What is the molecular formula of XR 5082?
The molecular formula of XR 5082 is C22H23N3O2S.
What is the molecular weight of XR 5082?
The molecular weight of XR 5082 is 393.15 g/mol.
Where can I buy XR 5082?
You can request a quote for XR 5082 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for XR 5082?
Yes, KEHONG BIO provides custom synthesis services for XR 5082 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.