ChemDB: Chemical Search
Download
Chemical ID: 4159273
Chemical ID:
4159273
Name [?]:
N-(2,4-dimethylphenyl)-2-[5-oxo-7-(4-propoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4C)C
InChi [?]:
InChI=1/C25H25N3O3S/c1-4-11-31-19-8-6-18(7-9-19)20-14-32-24-23(20)25(30)28(15-26-24)13-22(29)27-21-10-5-16(2)12-17(21)3/h5-10,12,14-15H,4,11,13H2,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,32,31,2,27,7,9,6,10,26,3,29,21,12,19,28,30,8,5,11,25,22,15,14,16,20,24,18,23,17,4,13/E:(6,7)(8,9)/rA:32nCCCOCCCCCCCCSCCCONCNCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.211 |
Area: | 686.908 |
Solvation: | -4.96166 |
Coulombic: | -50.4373 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.55 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.57 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|