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Chemical ID: 5992335
Chemical ID:
5992335
Name [?]:
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-2-methoxy-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)F)NC(=O)c3ccccc3OC
InChi [?]:
InChI=1/C22H23FN4O3S/c1-4-13(2)18(24-19(28)16-7-5-6-8-17(16)30-3)20(29)25-22-27-26-21(31-22)14-9-11-15(23)12-10-14/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,31,2,26,27,25,28,15,19,16,18,3,14,17,24,29,5,22,6,12,9,20,21,8,11,10,23,7,30,13/E:(9,10)(11,12)/rA:31cCCCCCCONCNNCSCCCCCCFNCOCCCCCCOC/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;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN4O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7131 |
Area: | 671.593 |
Solvation: | -6.07671 |
Coulombic: | -59.1948 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 442.508 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.18 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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