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Chemical ID: 5983814
Chemical ID:
5983814
Name [?]:
4-fluoro-N-[2-methyl-1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]butyl]-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)C)NC(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C22H23FN4O2S/c1-4-14(3)18(24-19(28)15-8-10-17(23)11-9-15)20(29)25-22-27-26-21(30-22)16-7-5-6-13(2)12-16/h5-12,14,18H,4H2,1-3H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,20,4,2,16,17,15,25,29,26,28,19,18,3,24,14,27,5,22,6,12,9,30,21,8,11,10,23,7,13/E:(8,9)(10,11)/rA:30cCCCCCCONCNNCSCCCCCCCNCOCCCCCCF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.2616 |
Area: | 657.462 |
Solvation: | -4.17492 |
Coulombic: | -53.4433 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.508 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.7 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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