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Chemical ID: 5940661
Chemical ID:
5940661
Name [?]:
N-butyl-2-[[butyl-(4-pentylbenzoyl)-amino]methyl]thiazole-4-carboxamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CCCC)Cc2nc(cs2)C(=O)NCCCC
InChi [?]:
InChI=1/C25H37N3O2S/c1-4-7-10-11-20-12-14-21(15-13-20)25(30)28(17-9-6-3)18-23-27-22(19-31-23)24(29)26-16-8-5-2/h12-15,19H,4-11,16-18H2,1-3H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,31,18,2,30,17,3,29,16,4,5,7,11,8,10,28,15,19,23,6,9,22,20,25,12,27,21,14,26,13,24/E:(12,13)(14,15)/rA:31nCCCCCCCCCCCCONCCCCCCNCCSCONCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s14;s19;d20;s21;d22;s20s23;s22;d25;s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H37N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.56 |
Area: | 763.16 |
Solvation: | -2.51898 |
Coulombic: | -49.8386 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 443.646 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.52 |
LogP (Chemaxon): | 5.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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