ChemDB: Chemical Search
Download
Chemical ID: 5992816
Chemical ID:
5992816
Name [?]:
N-[1-[(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-butyl]-4-ethyl-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)NC(C(C)CC)C(=O)Nc2nnc(s2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H26N4O4S/c1-4-14(3)20(25-21(29)16-8-6-15(5-2)7-9-16)22(30)26-24-28-27-23(33-24)17-10-11-18-19(12-17)32-13-31-18/h6-12,14,20H,4-5,13H2,1-3H3,(H,25,29)(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:16,1,14,15,2,4,8,5,7,26,27,30,32,13,3,6,25,28,29,12,9,17,23,20,11,19,22,21,10,18,33,31,24/E:(6,7)(8,9)/rA:33cCCCCCCCCCONCCCCCCONCNNCSCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s13;s15;s12;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N4O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.7244 |
Area: | 708.004 |
Solvation: | -4.97574 |
Coulombic: | -65.5474 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.554 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.76 |
LogP (Chemaxon): | 4.59 |
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 |
---|