Chemical ID: 5984247

CC(C)(C)C(=O)N1CCCC1C(=O)Nc2nnc(s2)c3cccc(c3)Br
Chemical ID:
5984247
Name [?]:
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
SMILES [?]:
CC(C)(C)C(=O)N1CCCC1C(=O)Nc2nnc(s2)c3cccc(c3)Br
InChi [?]:
InChI=1/C18H21BrN4O2S/c1-18(2,3)16(25)23-9-5-8-13(23)14(24)20-17-22-21-15(26-17)11-6-4-7-12(19)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,22,9,21,23,10,8,25,20,24,11,12,18,5,15,2,26,14,17,16,7,13,6,19/E:(1,2,3)/rA:26cCCCCCONCCCCCONCNNCSCCCCCCBr/rB:s1;s2;s2;s2;d5;s5;s7;s8;s9;s7s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21BrN4O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:10.3127
Area:595.844
Solvation:-4.58342
Coulombic:-41.4622
Bond Count [?]
All:28
Single:21
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:437.355
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.93
LogP (Chemaxon):3.93

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