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Chemical ID: 6022868
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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