Chemical ID: 5983744

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)Br)NC(=O)c3cccc(c3)F
Chemical ID:
5983744
Name [?]:
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-3-fluoro-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)Br)NC(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C21H20BrFN4O2S/c1-3-12(2)17(24-18(28)14-5-4-6-16(23)11-14)19(29)25-21-27-26-20(30-21)13-7-9-15(22)10-8-13/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,2,26,25,27,15,19,16,18,29,3,14,24,17,28,5,22,6,12,9,20,30,21,8,11,10,23,7,13/E:(7,8)(9,10)/rA:30cCCCCCCONCNNCSCCCCCCBrNCOCCCCCCF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20BrFN4O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:2
ZAP Information [?]
Total:12.6699
Area:672.948
Solvation:-4.15375
Coulombic:-53.2969
Bond Count [?]
All:32
Single:22
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:491.378
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:6.06
LogP (Chemaxon):4.98

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Descriptor Annotations

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