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Chemical ID: 5983596
Chemical ID:
5983596
Name [?]:
N-[2-methyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]butyl]heptanamide
SMILES [?]:
CCCCCCC(=O)NC(C(C)CC)C(=O)Nc1nnc(s1)c2ccccc2
InChi [?]:
InChI=1/C21H30N4O2S/c1-4-6-7-11-14-17(26)22-18(15(3)5-2)19(27)23-21-25-24-20(28-21)16-12-9-8-10-13-16/h8-10,12-13,15,18H,4-7,11,14H2,1-3H3,(H,22,26)(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,14,12,2,13,3,4,26,25,27,5,24,28,6,11,23,7,10,15,21,18,9,17,20,19,8,16,22/E:(9,10)(12,13)/rA:28cCCCCCCCONCCCCCCONCNNCSCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s11;s13;s10;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.2904 |
Area: | 667.048 |
Solvation: | -3.38582 |
Coulombic: | -49.0631 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 402.555 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.91 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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