Chemical ID: 6004392

CCCCCCc1ccc(cc1)C(=O)NC(C)C(=O)Nc2nnc(s2)c3cccc(c3)C
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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