Chemical ID: 6022868

CCCCCC(=O)N(CC(C)C)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3
Chemical ID:
6022868
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isobutyl-hexanamide
SMILES [?]:
CCCCCC(=O)N(CC(C)C)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3
InChi [?]:
InChI=1/C25H34N2O4S/c1-4-5-6-9-24(28)26(14-19(2)3)17-25(29)27(16-21-8-7-12-32-21)15-20-10-11-22-23(13-20)31-18-30-22/h7-8,10-13,19H,4-6,9,14-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,11,12,2,3,4,30,29,5,19,20,31,23,9,17,27,13,25,10,18,28,21,22,6,14,8,16,7,15,26,24,32/E:(2,3)/rA:32nCCCCCCONCCCCCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s10;s8;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s16;s27;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H34N2O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.715
Area:716.778
Solvation:-5.20443
Coulombic:-50.9207
Bond Count [?]
All:34
Single:27
Double:7
Rotors:14
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:458.615
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.44
LogP (Chemaxon):4.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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