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Chemical ID: 5915837
Chemical ID:
5915837
Name [?]:
N-allyl-N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-2-(4-methoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)CC(=O)N(CC=C)CC(=O)N(Cc2ccccc2)Cc3cccs3
InChi [?]:
InChI=1/C26H28N2O3S/c1-3-15-27(25(29)17-21-11-13-23(31-2)14-12-21)20-26(30)28(19-24-10-7-16-32-24)18-22-8-5-4-6-9-22/h3-14,16H,1,15,17-20H2,2H3
InChi Info:
AuxInfo=1/0/N:15,1,14,24,23,25,30,22,26,29,5,7,4,8,13,31,9,20,27,16,6,21,3,28,10,17,12,19,11,18,2,32/E:(5,6)(8,9)(11,12)(13,14)/rA:32nCOCCCCCCCCONCCCCCONCCCCCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s12;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s19;s27;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8171 |
Area: | 702.017 |
Solvation: | -5.73331 |
Coulombic: | -43.455 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 448.578 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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