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Chemical ID: 3940465
Chemical ID:
3940465
Name [?]:
N-(3,5-dimethylphenyl)-N-(tert-butylcarbamoylmethyl)thiadiazole-4-carboxamide
SMILES [?]:
Cc1cc(cc(c1)N(CC(=O)NC(C)(C)C)C(=O)c2csnn2)C
InChi [?]:
InChI=1/C17H22N4O2S/c1-11-6-12(2)8-13(7-11)21(9-15(22)18-17(3,4)5)16(23)14-10-24-20-19-14/h6-8,10H,9H2,1-5H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,24,14,15,16,3,7,5,9,20,2,4,6,19,10,17,13,12,23,22,8,11,18,21/E:(1,2)(3,4,5)(7,8)(11,12)/rA:24nCCCCCCCNCCONCCCCCOCCSNNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s13;s13;s8;d17;s17;d19;s20;s21;s19d22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2823 |
Area: | 538.645 |
Solvation: | -3.18384 |
Coulombic: | -39.8403 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.27 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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