ChemDB: Chemical Search
Download
Chemical ID: 3936616
Chemical ID:
3936616
Name [?]:
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-benzamide
SMILES [?]:
CCCN(c1nnc(s1)c2cc(c(c(c2)OC)OC)OC)C(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C27H27N3O4S/c1-5-15-30(26(31)20-13-11-19(12-14-20)18-9-7-6-8-10-18)27-29-28-25(35-27)21-16-22(32-2)24(34-4)23(17-21)33-3/h6-14,16-17H,5,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,21,19,2,33,32,34,31,35,26,28,25,29,3,15,11,30,27,24,10,14,12,13,8,22,5,7,6,4,23,16,20,18,9/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(22,23)(32,33)/rA:35nCCCNCNNCSCCCCCCOCOCOCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s12;s20;s4;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6857 |
Area: | 735.074 |
Solvation: | -6.69113 |
Coulombic: | -47.0374 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 489.587 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.39 |
LogP (Chemaxon): | 4.83 |
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 |
---|