ChemDB: Chemical Search
Download
Chemical ID: 3881083
Chemical ID:
3881083
Name [?]:
N-[cyclohexylcarbamoyl-(4-fluorophenyl)-methyl]-2-(2-thienyl)-N-(2-thienylmethyl)acetamide
SMILES [?]:
c1cc(sc1)CC(=O)N(Cc2cccs2)C(c3ccc(cc3)F)C(=O)NC4CCCCC4
InChi [?]:
InChI=1/C25H27FN2O2S2/c26-19-12-10-18(11-13-19)24(25(30)27-20-6-2-1-3-7-20)28(17-22-9-5-15-32-22)23(29)16-21-8-4-14-31-21/h4-5,8-15,20,24H,1-3,6-7,16-17H2,(H,27,30)
InChi Info:
AuxInfo=1/1/N:30,29,31,1,13,28,32,2,12,18,22,19,21,5,14,6,10,17,20,27,3,11,7,16,24,23,26,9,8,25,4,15/E:(2,3)(6,7)(10,11)(12,13)/rA:32cCCCSCCCONCCCCCSCCCCCCCFCONCCCCCC/rB:s1;d2;s3;d1s4;s3;s6;d7;s7;s9;s10;d11;s12;d13;s11s14;s9;s16;s17;d18;s19;d20;d17s21;s20;s16;d24;s24;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27FN2O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6028 |
Area: | 657.107 |
Solvation: | -3.82491 |
Coulombic: | -45.557 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 470.625 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.53 |
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 |
---|