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Chemical ID: 6024426
Chemical ID:
6024426
Name [?]:
3-chloro-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(C(C)C)C(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C25H26ClFN2O2S/c1-17(2)29(25(31)20-5-4-6-21(26)13-20)16-24(30)28(15-23-18(3)11-12-32-23)14-19-7-9-22(27)10-8-19/h4-13,17H,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:22,23,1,28,27,29,11,15,12,14,3,4,31,9,7,19,21,2,10,26,30,13,6,17,24,32,16,8,20,18,25,5/E:(1,2)(7,8)(9,10)/rA:32nCCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCCl/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s21;s20;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26ClFN2O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4395 |
Area: | 625.556 |
Solvation: | -4.19936 |
Coulombic: | -40.6587 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 473.003 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.18 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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