ChemDB: Chemical Search
Download
Chemical ID: 5914214
Chemical ID:
5914214
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-(2-methylbutyl)propanamide
SMILES [?]:
CCC(C)CN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)CC
InChi [?]:
InChI=1/C22H30N2O2S/c1-4-18(3)14-23(21(25)5-2)17-22(26)24(16-20-12-9-13-27-20)15-19-10-7-6-8-11-19/h6-13,18H,4-5,14-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,4,2,26,15,14,16,21,13,17,20,22,5,11,18,7,3,12,19,24,8,6,10,25,9,23/E:(7,8)(10,11)/rA:27cCCCCCNCCONCCCCCCCCCCCCSCOCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;d19;s20;d21;s19s22;s6;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9123 |
Area: | 618.563 |
Solvation: | -3.55175 |
Coulombic: | -35.5095 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 386.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.84 |
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 |
---|