ChemDB: Chemical Search
Download
Chemical ID: 6024266
Chemical ID:
6024266
Name [?]:
N-allyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]benzamide
SMILES [?]:
Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC=C)C(=O)c3ccccc3
InChi [?]:
InChI=1/C28H32N2O4S/c1-5-15-30(28(32)23-9-7-6-8-10-23)20-27(31)29(19-26-21(2)14-17-35-26)16-13-22-11-12-24(33-3)25(18-22)34-4/h5-12,14,17-18H,1,13,15-16,19-20H2,2-4H3
InChi Info:
AuxInfo=1/0/N:27,1,20,18,26,33,32,34,31,35,12,13,10,3,25,9,4,16,7,23,2,11,30,14,15,6,21,28,8,24,22,29,19,17,5/E:(7,8)(9,10)/rA:35nCCCCSCCNCCCCCCCCOCOCCOCNCCCCOCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;d26;s24;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2247 |
Area: | 739.16 |
Solvation: | -7.25431 |
Coulombic: | -51.7312 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 492.631 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.84 |
LogP (Chemaxon): | 4.28 |
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 |
---|