ChemDB: Chemical Search
Download
Chemical ID: 5915273
Chemical ID:
5915273
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC(=O)N(Cc2ccccc2)Cc3cccs3)C(C)C
InChi [?]:
InChI=1/C29H36N2O2S/c1-4-5-7-11-24-15-17-26(18-16-24)29(33)31(23(2)3)22-28(32)30(21-27-14-10-19-34-27)20-25-12-8-6-9-13-25/h6,8-10,12-19,23H,4-5,7,11,20-22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,34,2,3,23,4,22,24,29,5,21,25,28,7,11,8,10,30,19,26,15,32,6,20,9,27,16,12,18,14,17,13,31/E:(2,3)(8,9)(12,13)(15,16)(17,18)/rA:34nCCCCCCCCCCCCONCCONCCCCCCCCCCCCSCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s18;s26;d27;s28;d29;s27s30;s14;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8967 |
Area: | 689.523 |
Solvation: | -3.34139 |
Coulombic: | -38.96 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 476.674 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.86 |
LogP (Chemaxon): | 6.14 |
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 |
---|