Chemical ID: 6031621

CCN(CC)C(=O)c1csc(n1)CN(Cc2cccc(c2)C(F)(F)F)Cc3ccc4c(c3)OCO4
Chemical ID:
6031621
Name [?]:
2-[[benzo[1,3]dioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-diethyl-thiazole-4-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1csc(n1)CN(Cc2cccc(c2)C(F)(F)F)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C25H26F3N3O3S/c1-3-31(4-2)24(32)20-15-35-23(29-20)14-30(12-17-6-5-7-19(10-17)25(26,27)28)13-18-8-9-21-22(11-18)34-16-33-21/h5-11,15H,3-4,12-14,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,18,17,19,28,29,21,32,15,26,13,9,34,16,27,20,8,30,31,11,6,22,23,24,25,12,14,3,7,35,33,10/E:(1,2)(3,4)(26,27,28)/rA:35cCCNCCCOCCSCNCNCCCCCCCCFFFCCCCCCCOCO/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s14;s26;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H26F3N3O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.5708
Area:696.139
Solvation:-4.83268
Coulombic:-65.8447
Bond Count [?]
All:38
Single:29
Double:9
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:505.554
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.8
LogP (Chemaxon):4.89

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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