![3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate structure](/static/products/1042/1042413-81-9.webp)
3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate
TL;DR: 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate (CAS 1042413-81-9) is a chemical compound with molecular formula C29H36BrN3O5S and molecular weight 617.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-phenylpropyl 2-[1-[(3-bromo-4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
Also Known As: 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate, 3-Phenylpropyl (1-{[3-bromo-4-(hexyloxy)benzoyl]carbamothioyl}-3-oxopiperazin-2-yl)acetate, 3-phenylpropyl 2-[1-[(3-bromo-4-hexoxy-benzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate, 3-phenylpropyl 2-[1-[(3-bromo-4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
| Molecular Formula | C29H36BrN3O5S |
|---|---|
| Molecular Weight | 617.16 g/mol |
| LogP | 4.7894 |
| Topological Polar Surface Area | 96.97 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 13 |
| Exact Mass | 617.1559 |
| Heavy Atoms | 39 |
| Complexity | 1131.161 |
Chemical Identifiers
| CAS Number | 1042413-81-9 |
|---|---|
| SMILES | CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3)Br |
Product Overview
3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate (CAS 1042413-81-9), with molecular formula C29H36BrN3O5S and molecular weight 617.16 g/mol. IUPAC: 3-phenylpropyl 2-[1-[(3-bromo-4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
Chemical Property Profile of 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate
Property Insights of 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate
The XLogP value of 4.7894 indicates that 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.97 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate. Following Lipinski's Rule of Five, 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate?
The CAS number of 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate is 1042413-81-9.
What is the molecular formula of 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate?
The molecular formula of 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate is C29H36BrN3O5S.
What is the molecular weight of 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate?
The molecular weight of 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate is 617.16 g/mol.
Where can I buy 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate?
You can request a quote for 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate?
Yes, KEHONG BIO provides custom synthesis services for 3-Phenylpropyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.