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Chemical ID: 5926940
Chemical ID:
5926940
Name [?]:
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1-methyl-ethyl]-2,4-dimethoxy-benzamide
SMILES [?]:
CC(C)(C(=O)Nc1nnc(s1)c2ccc(cc2)Cl)NC(=O)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C21H21ClN4O4S/c1-21(2,24-17(27)15-10-9-14(29-3)11-16(15)30-4)19(28)23-20-26-25-18(31-20)12-5-7-13(22)8-6-12/h5-11H,1-4H3,(H,24,27)(H,23,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,31,29,13,17,14,16,24,23,26,12,15,25,22,27,20,10,4,7,2,18,6,19,9,8,21,5,30,28,11/E:(1,2)(5,6)(7,8)/rA:31nCCCCONCNNCSCCCCCCClNCOCCCCCCOCOC/rB:s1;s2;s2;d4;s4;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s15;s2;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN4O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5567 |
Area: | 692.683 |
Solvation: | -6.76041 |
Coulombic: | -61.4567 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 460.935 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.44 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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