Chemical ID: 5984160

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)c3cccc(c3)Br
Chemical ID:
5984160
Name [?]:
3-bromo-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C21H20BrClN4O2S/c1-3-12(2)17(24-18(28)13-6-4-8-15(22)10-13)19(29)25-21-27-26-20(30-21)14-7-5-9-16(23)11-14/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,2,26,16,25,15,27,17,29,19,3,24,14,28,18,5,22,6,12,9,30,20,21,8,11,10,23,7,13/rA:30cCCCCCCONCNNCSCCCCCCClNCOCCCCCCBr/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20BrClN4O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:2
ZAP Information [?]
Total:14.0266
Area:690.902
Solvation:-3.24595
Coulombic:-50.5968
Bond Count [?]
All:32
Single:22
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:507.832
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:6.52
LogP (Chemaxon):5.36

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