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Chemical ID: 5926557
Chemical ID:
5926557
Name [?]:
3-fluoro-N-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccccc2)C(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C22H23FN4O2S/c1-3-15(2)27(21(29)17-10-7-11-18(23)14-17)13-12-19(28)24-22-26-25-20(30-22)16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H,24,26,28)
InChi Info:
AuxInfo=1/1/N:1,4,2,19,18,20,26,17,21,25,27,7,6,29,3,16,24,28,8,14,22,11,30,10,13,12,5,9,23,15/E:(5,6)(8,9)/rA:30cCCCCNCCCONCNNCSCCCCCCCOCCCCCCF/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s5;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4962 |
Area: | 654.282 |
Solvation: | -4.86082 |
Coulombic: | -47.0859 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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