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Chemical ID: 3961686
Chemical ID:
3961686
Name [?]:
N-isopropyl-N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-cyclobutanecarboxamide
SMILES [?]:
CC(C)N(c1nnc(s1)c2ccc(cc2)C(C)(C)C)C(=O)C3CCC3
InChi [?]:
InChI=1/C20H27N3OS/c1-13(2)23(18(24)15-7-6-8-15)19-22-21-17(25-19)14-9-11-16(12-10-14)20(3,4)5/h9-13,15H,6-8H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,19,24,23,25,11,15,12,14,2,10,22,13,8,20,5,16,7,6,4,21,9/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)/rA:25nCCCNCNNCSCCCCCCCCCCCOCCCC/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s8;s10;d11;s12;d13;d10s14;s13;s16;s16;s16;s4;d20;s20;s22;s23;s22s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6098 |
Area: | 570.218 |
Solvation: | -1.64568 |
Coulombic: | -24.2907 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 357.514 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.08 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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