ChemDB: Chemical Search
Download
Chemical ID: 6004468
Chemical ID:
6004468
Name [?]:
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]butanamide
SMILES [?]:
CCCC(=O)NC(C)C(=O)Nc1nnc(s1)c2ccc(cc2)OC
InChi [?]:
InChI=1/C16H20N4O3S/c1-4-5-13(21)17-10(2)14(22)18-16-20-19-15(24-16)11-6-8-12(23-3)9-7-11/h6-10H,4-5H2,1-3H3,(H,17,21)(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,8,24,2,3,18,22,19,21,7,17,20,4,9,15,12,6,11,14,13,5,10,23,16/E:(6,7)(8,9)/rA:24cCCCCONCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s7;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N4O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.79939 |
Area: | 585.619 |
Solvation: | -4.84109 |
Coulombic: | -53.0475 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 348.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.9 |
LogP (Chemaxon): | 1.82 |
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 |
---|