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Chemical ID: 6031882
Chemical ID:
6031882
Name [?]:
2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-isopentyl-thiazole-4-carboxamide
SMILES [?]:
CC(C)CCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3ccccc3F
InChi [?]:
InChI=1/C24H27F2N3OS/c1-17(2)11-12-27-24(30)22-16-31-23(28-22)15-29(13-18-7-9-20(25)10-8-18)14-19-5-3-4-6-21(19)26/h3-10,16-17H,11-15H2,1-2H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,3,27,28,26,29,18,22,19,21,4,5,16,24,14,10,2,17,25,20,30,9,12,7,23,31,6,13,15,8,11/E:(1,2)(7,8)(9,10)/rA:31cCCCCCNCOCCSCNCNCCCCCCCFCCCCCCCF/rB:s1;s2;s2;s4;s5;s6;d7;s7;d9;s10;s11;s9d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27F2N3OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5087 |
Area: | 684.925 |
Solvation: | -4.61445 |
Coulombic: | -43.7889 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 443.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.31 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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