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Chemical ID: 3928564
Chemical ID:
3928564
Name [?]:
N-ethyl-N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-butanamide
SMILES [?]:
CCCC(=O)N(CC)c1nnc(s1)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C18H25N3OS/c1-6-8-15(22)21(7-2)17-20-19-16(23-17)13-9-11-14(12-10-13)18(3,4)5/h9-12H,6-8H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,8,21,22,23,2,7,3,15,19,16,18,14,17,4,12,9,20,11,10,6,5,13/E:(3,4,5)(9,10)(11,12)/rA:23nCCCCONCCCNNCSCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s6;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0623 |
Area: | 561.558 |
Solvation: | -1.97661 |
Coulombic: | -23.6721 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 331.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.67 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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