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Chemical ID: 6031999
Chemical ID:
6031999
Name [?]:
N-butyl-2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]thiazole-4-carboxamide
SMILES [?]:
CCCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3cccc(c3)Cl
InChi [?]:
InChI=1/C23H25ClFN3OS/c1-2-3-11-26-23(29)21-16-30-22(27-21)15-28(13-17-7-9-20(25)10-8-17)14-18-5-4-6-19(24)12-18/h4-10,12,16H,2-3,11,13-15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,3,26,25,27,17,21,18,20,4,29,15,23,13,9,16,24,28,19,8,11,6,30,22,5,12,14,7,10/E:(7,8)(9,10)/rA:30cCCCCNCOCCSCNCNCCCCCCCFCCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25ClFN3OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0399 |
Area: | 702.201 |
Solvation: | -3.51514 |
Coulombic: | -40.713 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 445.981 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.26 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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