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Chemical ID: 5915214
Chemical ID:
5915214
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-isobutyl-benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CC(C)CN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C26H28N2O4S/c1-19(2)14-28(26(30)21-10-11-23-24(13-21)32-18-31-23)17-25(29)27(16-22-9-6-12-33-22)15-20-7-4-3-5-8-20/h3-13,19H,14-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,14,13,15,20,12,16,19,26,27,21,30,4,10,17,6,32,2,11,25,18,28,29,7,23,9,5,8,24,33,31,22/E:(1,2)(4,5)(7,8)/rA:33nCCCCNCCONCCCCCCCCCCCCSCOCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5474 |
Area: | 664.132 |
Solvation: | -5.05588 |
Coulombic: | -52.4276 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.578 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.23 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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