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Chemical ID: 6027063
Chemical ID:
6027063
Name [?]:
N-benzyl-2-(butylcarbamoyl-isobutyl-amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCCCNC(=O)N(CC(C)C)CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C
InChi [?]:
InChI=1/C24H35N3O2S/c1-5-6-13-25-24(29)27(15-19(2)3)18-23(28)26(16-21-10-8-7-9-11-21)17-22-20(4)12-14-30-22/h7-12,14,19H,5-6,13,15-18H2,1-4H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,11,12,30,2,3,21,20,22,19,23,27,4,28,9,17,24,13,10,26,18,25,14,6,5,16,8,15,7,29/E:(2,3)(8,9)(10,11)/rA:30nCCCCNCONCCCCCCONCCCCCCCCCCCCSC/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H35N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5631 |
Area: | 688.392 |
Solvation: | -3.64674 |
Coulombic: | -50.1222 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 429.62 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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