Chemical ID: 5986993

COc1cccc(c1C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccccc4)OC
Chemical ID:
5986993
Name [?]:
2,6-dimethoxy-N-[2-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]-benzamide
SMILES [?]:
COc1cccc(c1C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccccc4)OC
InChi [?]:
InChI=1/C26H24N4O4S/c1-33-20-14-9-15-21(34-2)22(20)24(32)27-19(16-17-10-5-3-6-11-17)23(31)28-26-30-29-25(35-26)18-12-7-4-8-13-18/h3-15,19H,16H2,1-2H3,(H,27,32)(H,28,30,31)
InChi Info:
AuxInfo=1/1/N:1,35,17,31,16,18,30,32,5,15,19,29,33,4,6,13,14,28,12,3,7,8,20,9,26,23,11,22,25,24,21,10,2,34,27/E:(1,2)(5,6)(7,8)(10,11)(12,13)(14,15)(20,21)(33,34)/rA:35cCOCCCCCCCONCCCCCCCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;d23;s24;d25;s23s26;s26;s28;d29;s30;d31;d28s32;s7;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H24N4O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.92
Area:701.687
Solvation:-6.6222
Coulombic:-63.5662
Bond Count [?]
All:38
Single:25
Double:13
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:488.559
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.15
LogP (Chemaxon):3.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue