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Chemical ID: 6696580
Chemical ID:
6696580
Name [?]:
N-(2-methoxyethyl)-3-phenyl-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-propanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)N(CCOC)C(=O)CCc3ccccc3
InChi [?]:
InChI=1/C21H23N3O2S/c1-16-8-11-18(12-9-16)20-22-23-21(27-20)24(14-15-26-2)19(25)13-10-17-6-4-3-5-7-17/h3-9,11-12H,10,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,25,24,26,23,27,3,7,21,4,6,20,14,15,2,22,5,18,8,11,9,10,13,19,16,12/E:(4,5)(6,7)(8,9)(11,12)/rA:27nCCCCCCCCNNCSNCCOCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;s14;s15;s16;s13;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0504 |
Area: | 615.993 |
Solvation: | -3.34946 |
Coulombic: | -32.0391 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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