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Chemical ID: 6031891
Chemical ID:
6031891
Name [?]:
2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)thiazole-4-carboxamide
SMILES [?]:
COCCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3ccccc3F
InChi [?]:
InChI=1/C23H25F2N3O2S/c1-30-12-4-11-26-23(29)21-16-31-22(27-21)15-28(13-17-7-9-19(24)10-8-17)14-18-5-2-3-6-20(18)25/h2-3,5-10,16H,4,11-15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,27,28,4,26,29,18,22,19,21,5,3,16,24,14,10,17,25,20,30,9,12,7,23,31,6,13,15,8,2,11/E:(7,8)(9,10)/rA:31cCOCCCNCOCCSCNCNCCCCCCCFCCCCCCCF/rB:s1;s2;s3;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: | C23H25F2N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8627 |
Area: | 689.739 |
Solvation: | -6.38077 |
Coulombic: | -50.0917 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 445.526 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.56 |
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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