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Chemical ID: 5945015
Chemical ID:
5945015
Name [?]:
ethyl 2-[[cyclohexyl-(4-pentylbenzoyl)-amino]methyl]thiazole-4-carboxylate
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(Cc2nc(cs2)C(=O)OCC)C3CCCCC3
InChi [?]:
InChI=1/C25H34N2O3S/c1-3-5-7-10-19-13-15-20(16-14-19)24(28)27(21-11-8-6-9-12-21)17-23-26-22(18-31-23)25(29)30-4-2/h13-16,18,21H,3-12,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,24,3,29,4,28,30,5,27,31,7,11,8,10,15,19,6,9,26,18,16,12,21,17,14,13,22,23,20/E:(8,9)(11,12)(13,14)(15,16)/rA:31nCCCCCCCCCCCCONCCNCCSCOOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;s16s19;s18;d21;s21;s23;s24;s14;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1344 |
Area: | 682.068 |
Solvation: | -2.91727 |
Coulombic: | -46.779 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 442.615 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.6 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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