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Chemical ID: 6010459
Chemical ID:
6010459
Name [?]:
N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylacetyl)amino-propanamide
SMILES [?]:
CC(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C20H20N4O3S/c1-13(21-17(25)11-14-7-4-3-5-8-14)18(26)22-20-24-23-19(28-20)15-9-6-10-16(12-15)27-2/h3-10,12-13H,11H2,1-2H3,(H,21,25)(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,18,26,25,27,13,24,28,12,14,22,16,2,23,11,15,20,3,9,6,19,5,8,7,21,4,17,10/E:(4,5)(7,8)/rA:28cCCCONCNNCSCCCCCCOCNCOCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s2;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5287 |
Area: | 640.568 |
Solvation: | -5.48553 |
Coulombic: | -53.9227 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.464 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.6 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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