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Chemical ID: 5916743
Chemical ID:
5916743
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]cyclobutanecarboxamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CCC3
InChi [?]:
InChI=1/C26H36N2O4S/c1-4-5-14-28(26(30)21-8-6-9-21)19-25(29)27(18-22-10-7-16-33-22)15-13-20-11-12-23(31-2)24(17-20)32-3/h7,10-12,16-17,21H,4-6,8-9,13-15,18-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,19,2,3,32,25,31,33,24,13,14,11,4,10,26,17,22,6,12,30,23,15,16,7,28,9,5,8,29,20,18,27/E:(8,9)/rA:33nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCC/rB:s1;s2;s3;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: | 11.709 |
Area: | 743.745 |
Solvation: | -6.88459 |
Coulombic: | -48.6249 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 472.641 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.49 |
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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