ChemDB: Chemical Search
Download
Chemical ID: 5914494
Chemical ID:
5914494
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-butyl-3-methyl-butanamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)CC(C)C
InChi [?]:
InChI=1/C23H32N2O2S/c1-4-5-13-24(22(26)15-19(2)3)18-23(27)25(17-21-12-9-14-28-21)16-20-10-7-6-8-11-20/h6-12,14,19H,4-5,13,15-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,28,2,3,14,13,15,20,12,16,19,4,21,25,10,17,6,26,11,18,23,7,5,9,24,8,22/E:(2,3)(7,8)(10,11)/rA:28nCCCCNCCONCCCCCCCCCCCCSCOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8155 |
Area: | 654.554 |
Solvation: | -3.54837 |
Coulombic: | -35.8508 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 400.578 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.33 |
LogP (Chemaxon): | 4.16 |
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 |
---|