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Chemical ID: 5940731
Chemical ID:
5940731
Name [?]:
2-[[(4-butylbenzoyl)-propyl-amino]methyl]-N-propyl-thiazole-4-carboxamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC)Cc2nc(cs2)C(=O)NCCC
InChi [?]:
InChI=1/C22H31N3O2S/c1-4-7-8-17-9-11-18(12-10-17)22(27)25(14-6-3)15-20-24-19(16-28-20)21(26)23-13-5-2/h9-12,16H,4-8,13-15H2,1-3H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,28,16,2,27,15,3,4,6,10,7,9,26,14,17,21,5,8,20,18,23,11,25,19,13,24,12,22/E:(9,10)(11,12)/rA:28nCCCCCCCCCCCONCCCCCNCCSCONCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13;s17;d18;s19;d20;s18s21;s20;d23;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.509 |
Area: | 679.451 |
Solvation: | -2.47727 |
Coulombic: | -48.8975 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 401.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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