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Chemical ID: 3961366
Chemical ID:
3961366
Name [?]:
N-butyl-N-[5-(o-tolyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-propanamide
SMILES [?]:
CCCCN(c1nnc(s1)c2ccccc2C)C(=O)CCc3ccccc3
InChi [?]:
InChI=1/C22H25N3OS/c1-3-4-16-25(20(26)15-14-18-11-6-5-7-12-18)22-24-23-21(27-22)19-13-9-8-10-17(19)2/h5-13H,3-4,14-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,25,24,26,14,13,15,23,27,12,21,20,4,16,22,11,18,9,6,8,7,5,19,10/E:(6,7)(11,12)/rA:27nCCCCNCNNCSCCCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s16;s5;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5303 |
Area: | 629.483 |
Solvation: | -2.20672 |
Coulombic: | -25.0471 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.52 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.09 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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