(1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide
TL;DR: (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide (CAS 476441-07-3) is a chemical compound with molecular formula C28H30FN5O2S and molecular weight 519.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
Also Known As: (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide, N-{[4-(4-fluorophenyl)-5-{[(phenylcarbamoyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide, N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide, N-{[4-(p-fluorophenyl)-5-[(N-phenylcarbamoyl)methylthio]-4H-1,2,4-triazol-3-yl]methyl}-1-adamantanecarboxamide
| Molecular Formula | C28H30FN5O2S |
|---|---|
| Molecular Weight | 519.21 g/mol |
| LogP | 4.9698 |
| Topological Polar Surface Area | 88.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 519.21045 |
| Heavy Atoms | 37 |
| Complexity | 1258.377 |
Chemical Identifiers
| CAS Number | 476441-07-3 |
|---|---|
| SMILES | C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=NN=C(N4C5=CC=C(C=C5)F)SCC(=O)NC6=CC=CC=C6 |
Product Overview
(1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide (CAS 476441-07-3), with molecular formula C28H30FN5O2S and molecular weight 519.21 g/mol. IUPAC: N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
Chemical Property Profile of (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide
Property Insights of (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide
The XLogP value of 4.9698 indicates that (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.91 Ų falls within the moderate polarity range, balancing permeability and solubility for (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide. Following Lipinski's Rule of Five, (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide?
The CAS number of (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide is 476441-07-3.
What is the molecular formula of (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide?
The molecular formula of (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide is C28H30FN5O2S.
What is the molecular weight of (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide?
The molecular weight of (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide is 519.21 g/mol.
Where can I buy (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide?
You can request a quote for (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide?
Yes, KEHONG BIO provides custom synthesis services for (1S,3s)-N-((4-(4-fluorophenyl)-5-((2-oxo-2-(phenylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.