Chemical ID: 5992804

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3)NC(=O)c4cccc(c4)Br
Chemical ID:
5992804
Name [?]:
N-[1-[(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-butyl]-3-bromo-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3)NC(=O)c4cccc(c4)Br
InChi [?]:
InChI=1/C22H21BrN4O4S/c1-3-12(2)18(24-19(28)13-5-4-6-15(23)9-13)20(29)25-22-27-26-21(32-22)14-7-8-16-17(10-14)31-11-30-16/h4-10,12,18H,3,11H2,1-2H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,2,28,27,29,15,16,31,19,21,3,26,14,30,17,18,5,24,6,12,9,32,23,8,11,10,25,7,22,20,13/rA:32cCCCCCCONCNNCSCCCCCCOCONCOCCCCCCBr/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s5;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21BrN4O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:2
ZAP Information [?]
Total:12.7063
Area:704.157
Solvation:-4.89765
Coulombic:-65.0928
Bond Count [?]
All:35
Single:25
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:517.397
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.66
LogP (Chemaxon):4.52

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