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Chemical ID: 3946686
Chemical ID:
3946686
Name [?]:
N-[(4-fluorophenyl)methylcarbamoylmethyl]-N-sec-butyl-thiadiazole-4-carboxamide
SMILES [?]:
CCC(C)N(CC(=O)NCc1ccc(cc1)F)C(=O)c2csnn2
InChi [?]:
InChI=1/C16H19FN4O2S/c1-3-11(2)21(16(23)14-10-24-20-19-14)9-15(22)18-8-12-4-6-13(17)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,4,2,12,16,13,15,10,6,21,3,11,14,20,7,18,17,9,24,23,5,8,19,22/E:(4,5)(6,7)/rA:24cCCCCNCCONCCCCCCCFCOCCSNN/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;d18;s18;d20;s21;s22;s20d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19FN4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.64507 |
Area: | 542.819 |
Solvation: | -3.9254 |
Coulombic: | -45.1373 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 350.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.64 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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