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Chemical ID: 6032014
Chemical ID:
6032014
Name [?]:
[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]thiazol-4-yl]-(4-methyl-1-piperidyl)-methanone
SMILES [?]:
CC1CCN(CC1)C(=O)c2csc(n2)CN(Cc3ccc(cc3)F)Cc4cccc(c4)Cl
InChi [?]:
InChI=1/C25H27ClFN3OS/c1-18-9-11-30(12-10-18)25(31)23-17-32-24(28-23)16-29(14-19-5-7-22(27)8-6-19)15-20-3-2-4-21(26)13-20/h2-8,13,17-18H,9-12,14-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,19,23,20,22,3,7,4,6,31,17,25,15,11,2,18,26,30,21,10,13,8,32,24,14,16,5,9,12/E:(5,6)(7,8)(9,10)(11,12)/rA:32cCCCCNCCCOCCSCNCNCCCCCCCFCCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;d10;s11;s12;s10d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27ClFN3OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6148 |
Area: | 688.419 |
Solvation: | -3.59571 |
Coulombic: | -36.0319 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 472.019 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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