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Chemical ID: 5926959
Chemical ID:
5926959
Name [?]:
2-bromo-N-cyclohexyl-N-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]benzamide
SMILES [?]:
c1ccc(cc1)c2nnc(s2)NC(=O)CCN(C3CCCCC3)C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C24H25BrN4O2S/c25-20-14-8-7-13-19(20)23(31)29(18-11-5-2-6-12-18)16-15-21(30)26-24-28-27-22(32-24)17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,20,22,28,29,3,5,19,23,27,30,15,16,4,18,26,31,13,7,24,10,32,12,8,9,17,14,25,11/E:(3,4)(5,6)(9,10)(11,12)/rA:32nCCCCCCCNNCSNCOCCNCCCCCCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;d13;s13;s15;s16;s17;s18;s19;s20;s21;s18s22;s17;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7563 |
Area: | 699.63 |
Solvation: | -3.73445 |
Coulombic: | -44.7592 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 513.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.28 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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