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Chemical ID: 6025159
Chemical ID:
6025159
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-3-methoxy-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C26H30N2O3S/c1-19(2)28(26(30)22-11-8-12-23(15-22)31-4)18-25(29)27(16-21-9-6-5-7-10-21)17-24-20(3)13-14-32-24/h5-15,19H,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:21,22,1,32,13,12,14,27,11,15,26,28,3,4,30,9,7,18,20,2,10,25,29,6,16,23,8,19,17,24,31,5/E:(1,2)(6,7)(9,10)/rA:32nCCCCSCCNCCCCCCCCOCNCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20;s19;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9946 |
Area: | 654.897 |
Solvation: | -4.37787 |
Coulombic: | -44.3287 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 450.594 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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