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Chemical ID: 3961391
Chemical ID:
3961391
Name [?]:
N-isobutyl-N-[5-(o-tolyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-propanamide
SMILES [?]:
Cc1ccccc1c2nnc(s2)N(CC(C)C)C(=O)CCc3ccccc3
InChi [?]:
InChI=1/C22H25N3OS/c1-16(2)15-25(20(26)14-13-18-10-5-4-6-11-18)22-24-23-21(27-22)19-12-8-7-9-17(19)3/h4-12,16H,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:16,17,1,25,24,26,4,5,3,23,27,6,21,20,14,15,2,22,7,18,8,11,9,10,13,19,12/E:(1,2)(5,6)(10,11)/rA:27nCCCCCCCCNNCSNCCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;d10;s8s11;s11;s13;s14;s15;s15;s13;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: | 13.0907 |
Area: | 611.23 |
Solvation: | -2.19006 |
Coulombic: | -25.0429 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.52 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.82 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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