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Chemical ID: 3940432
Chemical ID:
3940432
Name [?]:
N-(2,4-dimethylphenyl)-N-(tert-butylcarbamoylmethyl)thiadiazole-4-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)N(CC(=O)NC(C)(C)C)C(=O)c2csnn2
InChi [?]:
InChI=1/C17H22N4O2S/c1-11-6-7-14(12(2)8-11)21(9-15(22)18-17(3,4)5)16(23)13-10-24-20-19-13/h6-8,10H,9H2,1-5H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,8,15,16,17,3,4,7,10,21,2,6,20,5,11,18,14,13,24,23,9,12,19,22/E:(3,4,5)/rA:24nCCCCCCCCNCCONCCCCCOCCSNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;s14;s14;s14;s9;d18;s18;d20;s21;s22;s20d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3238 |
Area: | 533.513 |
Solvation: | -3.01403 |
Coulombic: | -40.1584 |
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: | 4.06 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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