ChemDB: Chemical Search
Download
Chemical ID: 5914208
Chemical ID:
5914208
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-tert-butyl-adamantane-1-carboxamide
SMILES [?]:
CC(C)(C)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C29H38N2O2S/c1-28(2,3)31(27(33)29-15-22-12-23(16-29)14-24(13-22)17-29)20-26(32)30(19-25-10-7-11-34-25)18-21-8-5-4-6-9-21/h4-11,22-24H,12-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,14,13,15,20,12,16,19,21,28,31,33,30,26,34,10,17,6,11,29,27,32,18,7,23,2,25,9,5,8,24,22/E:(1,2,3)(5,6)(8,9)(12,13,14)(15,16,17)(22,23,24)/rA:34nCCCCNCCONCCCCCCCCCCCCSCOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;s26;s27;s28;s25s29;s29;s31;s27s32;s25s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4272 |
Area: | 625.251 |
Solvation: | -3.20403 |
Coulombic: | -36.292 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 478.69 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.91 |
LogP (Chemaxon): | 4.96 |
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 |
---|