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Chemical ID: 6004495
Chemical ID:
6004495
Name [?]:
2-ethyl-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]hexanamide
SMILES [?]:
CCCCC(CC)C(=O)NC(C)C(=O)Nc1nnc(s1)c2ccc(cc2)OC
InChi [?]:
InChI=1/C20H28N4O3S/c1-5-7-8-14(6-2)18(26)21-13(3)17(25)22-20-24-23-19(28-20)15-9-11-16(27-4)12-10-15/h9-14H,5-8H2,1-4H3,(H,21,26)(H,22,24,25)
InChi Info:
AuxInfo=1/1/N:1,7,12,28,2,6,3,4,22,26,23,25,11,5,21,24,13,8,19,16,10,15,18,17,14,9,27,20/E:(9,10)(11,12)/rA:28cCCCCCCCCONCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s11;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.1075 |
Area: | 672.302 |
Solvation: | -4.70006 |
Coulombic: | -54.6998 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 404.527 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.9 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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