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Chemical ID: 6032021
Chemical ID:
6032021
Name [?]:
2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(4-diethylamino-1-methyl-butyl)-thiazole-4-carboxamide
SMILES [?]:
CCN(CC)CCCC(C)NC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3cccc(c3)Cl
InChi [?]:
InChI=1/C28H36ClFN4OS/c1-4-33(5-2)15-7-8-21(3)31-28(35)26-20-36-27(32-26)19-34(17-22-11-13-25(30)14-12-22)18-23-9-6-10-24(29)16-23/h6,9-14,16,20-21H,4-5,7-8,15,17-19H2,1-3H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,5,10,2,4,32,7,8,31,33,23,27,24,26,6,35,21,29,19,15,9,22,30,34,25,14,17,12,36,28,11,18,3,20,13,16/E:(1,2)(4,5)(11,12)(13,14)/rA:36cCCNCCCCCCCNCOCCSCNCNCCCCCCCFCCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;d12;s12;d14;s15;s16;s14d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s25;s20;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36ClFN4OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 16.7236 |
Area: | 832.724 |
Solvation: | -4.09447 |
Coulombic: | -45.4022 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 531.129 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.78 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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