TL;DR: Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)acetyl)- (CAS 113825-82-4) is a chemical compound with molecular formula C21H20ClN5O2S and molecular weight 441.10263 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylethanone
Also Known As: Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)acetyl)-, [4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo-[4,3-a][1,4]-diazepin-2-yl]-methane carboxylic acid morpholide, [4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]-diazepin-2-yl]-methane carboxylic acid morpholide, 2-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)ethan-1-one
| Molecular Formula | C21H20ClN5O2S |
| Molecular Weight | 441.10263 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 101.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 441.10263 Da |
| Heavy Atoms | 30 |
| Complexity | 676.0 |
| SMILES | CC1=NN=C2N1C3=C(C=C(S3)CC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl |
| InChIKey | NTMMXSYCPSXHFZ-UHFFFAOYSA-N |
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)acetyl)-. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)acetyl)-. Following Lipinski's Rule of Five, Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)acetyl)- has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)acetyl)- is 113825-82-4.
The molecular formula of Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)acetyl)- is C21H20ClN5O2S.
The molecular weight of Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)acetyl)- is 441.10263 g/mol.
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