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Chemical ID: 6023388
Chemical ID:
6023388
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-isopropyl-benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C25H25FN2O4S/c1-17(2)28(25(30)19-7-10-22-23(12-19)32-16-31-22)15-24(29)27(14-21-4-3-11-33-21)13-18-5-8-20(26)9-6-18/h3-12,17H,13-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,19,11,15,26,12,14,27,21,30,9,17,5,32,2,10,25,13,18,28,29,6,23,16,8,4,7,24,33,31,22/E:(1,2)(5,6)(8,9)/rA:33nCCCNCCONCCCCCCCFCCCCCSCOCCCCCCOCO/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s4;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25FN2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87058 |
Area: | 618.716 |
Solvation: | -5.59731 |
Coulombic: | -55.5108 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 468.541 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.91 |
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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