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Chemical ID: 6025042
Chemical ID:
6025042
Name [?]:
N-allyl-3,5-dichloro-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC=C)C(=O)c3cc(cc(c3)Cl)Cl
InChi [?]:
InChI=1/C25H23Cl2FN2O2S/c1-3-9-29(25(32)19-11-20(26)13-21(27)12-19)16-24(31)30(15-23-17(2)8-10-33-23)14-18-4-6-22(28)7-5-18/h3-8,10-13H,1,9,14-16H2,2H3
InChi Info:
AuxInfo=1/0/N:23,1,22,11,15,12,14,3,21,4,27,31,29,9,7,19,2,10,26,28,30,13,6,17,24,33,32,16,20,8,18,25,5/E:(4,5)(6,7)(11,12)(20,21)(26,27)/rA:33nCCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCClCl/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;d22;s20;d24;s24;s26;d27;s28;d29;d26s30;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23Cl2FN2O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9737 |
Area: | 703.168 |
Solvation: | -4.60546 |
Coulombic: | -41.6209 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 505.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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