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Chemical ID: 5984247
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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