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Chemical ID: 5914623
Chemical ID:
5914623
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-isobutyl-cyclobutanecarboxamide
SMILES [?]:
CC(C)CN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CCC3
InChi [?]:
InChI=1/C26H36N2O4S/c1-19(2)16-28(26(30)21-7-5-8-21)18-25(29)27(17-22-9-6-14-33-22)13-12-20-10-11-23(31-3)24(15-20)32-4/h6,9-11,14-15,19,21H,5,7-8,12-13,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,21,19,32,25,31,33,24,13,14,11,10,26,17,4,22,6,2,12,30,23,15,16,7,28,9,5,8,29,20,18,27/E:(1,2)(7,8)/rA:33nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s31;s30s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36N2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8001 |
Area: | 720.883 |
Solvation: | -7.22201 |
Coulombic: | -47.9568 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 472.641 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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