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Chemical ID: 6010473
Chemical ID:
6010473
Name [?]:
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-3,5,5-trimethyl-hexanamide
SMILES [?]:
CC(CC(=O)NC(C)C(=O)Nc1nnc(s1)c2cccc(c2)OC)CC(C)(C)C
InChi [?]:
InChI=1/C21H30N4O3S/c1-13(12-21(3,4)5)10-17(26)22-14(2)18(27)23-20-25-24-19(29-20)15-8-7-9-16(11-15)28-6/h7-9,11,13-14H,10,12H2,1-6H3,(H,22,26)(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,8,27,28,29,24,19,18,20,3,22,25,2,7,17,21,4,9,15,12,26,6,11,14,13,5,10,23,16/E:(3,4,5)/rA:29cCCCCONCCCONCNNCSCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s7;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s23;s2;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.0543 |
Area: | 679.434 |
Solvation: | -4.93152 |
Coulombic: | -54.2253 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.554 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.66 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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