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Chemical ID: 6032003
Chemical ID:
6032003
Name [?]:
2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-thiazole-4-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3cccc(c3)Cl
InChi [?]:
InChI=1/C23H25ClFN3OS/c1-3-28(4-2)23(29)21-16-30-22(26-21)15-27(13-17-8-10-20(25)11-9-17)14-18-6-5-7-19(24)12-18/h5-12,16H,3-4,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,26,25,27,17,21,18,20,29,15,23,13,9,16,24,28,19,8,11,6,30,22,12,14,3,7,10/E:(1,2)(3,4)(8,9)(10,11)/rA:30cCCNCCCOCCSCNCNCCCCCCCFCCCCCCCCl/rB:s1;s2;s3;s4;s3;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: | 12.658 |
Area: | 643.658 |
Solvation: | -3.43343 |
Coulombic: | -35.8162 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 445.981 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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