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Chemical ID: 5917723
Chemical ID:
5917723
Name [?]:
N-benzyl-2-(butylcarbamoyl-isobutyl-amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCNC(=O)N(CC(C)C)CC(=O)N(Cc1ccccc1)Cc2cccs2
InChi [?]:
InChI=1/C23H33N3O2S/c1-4-5-13-24-23(28)26(15-19(2)3)18-22(27)25(17-21-12-9-14-29-21)16-20-10-7-6-8-11-20/h6-12,14,19H,4-5,13,15-18H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,11,12,2,3,21,20,22,27,19,23,26,4,28,9,17,24,13,10,18,25,14,6,5,16,8,15,7,29/E:(2,3)(7,8)(10,11)/rA:29nCCCCNCONCCCCCCONCCCCCCCCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s10;s8;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H33N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1321 |
Area: | 671.117 |
Solvation: | -3.64579 |
Coulombic: | -50.32 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 415.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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