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Chemical ID: 6004392
Chemical ID:
6004392
Name [?]:
4-hexyl-N-[1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]benzamide
SMILES [?]:
CCCCCCc1ccc(cc1)C(=O)NC(C)C(=O)Nc2nnc(s2)c3cccc(c3)C
InChi [?]:
InChI=1/C25H30N4O2S/c1-4-5-6-7-10-19-12-14-20(15-13-19)23(31)26-18(3)22(30)27-25-29-28-24(32-25)21-11-8-9-17(2)16-21/h8-9,11-16,18H,4-7,10H2,1-3H3,(H,26,31)(H,27,29,30)
InChi Info:
AuxInfo=1/1/N:1,32,17,2,3,4,5,28,29,6,27,8,12,9,11,31,30,16,7,10,26,18,13,24,21,15,20,23,22,19,14,25/E:(12,13)(14,15)/rA:32cCCCCCCCCCCCCCONCCCONCNNCSCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s16;d18;s18;s20;d21;s22;d23;s21s24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.4421 |
Area: | 754.417 |
Solvation: | -3.41834 |
Coulombic: | -50.9806 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 450.597 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 7.49 |
LogP (Chemaxon): | 5.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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