ChemDB: Chemical Search
Download
Chemical ID: 7421954
Chemical ID:
7421954
Name [?]:
2,2-diphenyl-N-[4-[4-(2-thienylcarbonyl)piperazin-1-yl]phenyl]-acetamide
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)C(=O)Nc3ccc(cc3)N4CCN(CC4)C(=O)c5cccs5
InChi [?]:
InChI=1/C29H27N3O2S/c33-28(27(22-8-3-1-4-9-22)23-10-5-2-6-11-23)30-24-13-15-25(16-14-24)31-17-19-32(20-18-31)29(34)26-12-7-21-35-26/h1-16,21,27H,17-20H2,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,10,12,33,3,5,9,13,32,18,22,19,21,24,28,25,27,34,4,8,17,20,31,7,14,29,16,23,26,15,30,35/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(22,23)/rA:35nCCCCCCCCCCCCCCONCCCCCCNCCNCCCOCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;s26;s23s27;s26;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N3O2S |
All Atoms: | 62 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0599 |
Area: | 721.954 |
Solvation: | -3.98894 |
Coulombic: | -48.5053 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 481.61 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.86 |
LogP (Chemaxon): | 5.51 |
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 |
---|