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Chemical ID: 6031397
Chemical ID:
6031397
Name [?]:
N-(2-methoxyethyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]thiazole-4-carboxamide
SMILES [?]:
COCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)OC)Cc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C24H26F3N3O3S/c1-32-11-10-28-23(31)21-16-34-22(29-21)15-30(13-17-6-8-20(33-2)9-7-17)14-18-4-3-5-19(12-18)24(25,26)27/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,23,27,26,28,17,21,18,20,4,3,30,15,24,13,9,16,25,29,19,8,11,6,31,32,33,34,5,12,14,7,2,22,10/E:(6,7)(8,9)(25,26,27)/rA:34cCOCCNCOCCSCNCNCCCCCCCOCCCCCCCCCFFF/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;d26;s27;d28;d25s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26F3N3O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7944 |
Area: | 730.827 |
Solvation: | -6.47624 |
Coulombic: | -68.5046 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 493.543 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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