ChemDB: Chemical Search
Download
Chemical ID: 5983945
Chemical ID:
5983945
Name [?]:
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]furan-2-carboxamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccco3
InChi [?]:
InChI=1/C20H22N4O4S/c1-4-12(2)16(21-17(25)15-6-5-11-28-15)18(26)22-20-24-23-19(29-20)13-7-9-14(27-3)10-8-13/h5-12,16H,4H2,1-3H3,(H,21,25)(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,4,21,2,27,26,15,19,16,18,28,3,14,17,25,5,23,6,12,9,22,8,11,10,24,7,20,29,13/E:(7,8)(9,10)/rA:29cCCCCCCONCNNCSCCCCCCOCNCOCCCCO/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s20;s5;s22;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9362 |
Area: | 646.503 |
Solvation: | -5.22641 |
Coulombic: | -63.7499 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 414.479 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.74 |
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 |
---|