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Chemical ID: 5917210
Chemical ID:
5917210
Name [?]:
N-benzyl-2-(benzylcarbamoyl-butyl-amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)NCc3ccccc3
InChi [?]:
InChI=1/C26H31N3O2S/c1-2-3-16-28(26(31)27-18-22-11-6-4-7-12-22)21-25(30)29(20-24-15-10-17-32-24)19-23-13-8-5-9-14-23/h4-15,17H,2-3,16,18-21H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,3,30,14,29,31,13,15,20,28,32,12,16,19,4,21,26,10,17,6,27,11,18,7,23,25,5,9,8,24,22/E:(6,7)(8,9)(11,12)(13,14)/rA:32nCCCCNCCONCCCCCCCCCCCCSCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3523 |
Area: | 722.686 |
Solvation: | -3.71486 |
Coulombic: | -51.6399 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 449.609 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.56 |
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.
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