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Chemical ID: 6025003
Chemical ID:
6025003
Name [?]:
N-allyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-nitro-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC=C)C(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H24FN3O4S/c1-3-12-27(25(31)20-5-4-6-22(14-20)29(32)33)17-24(30)28(16-23-18(2)11-13-34-23)15-19-7-9-21(26)10-8-19/h3-11,13-14H,1,12,15-17H2,2H3
InChi Info:
AuxInfo=1/0/N:23,1,22,28,27,29,11,15,12,14,3,21,4,31,9,7,19,2,10,26,13,30,6,17,24,16,20,8,32,18,25,33,34,5/E:(7,8)(9,10)(32,33)/CRV:29.5/rA:34nCCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCN+OO-/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;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24FN3O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.05307 |
Area: | 692.416 |
Solvation: | -10.2573 |
Coulombic: | -51.7393 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 481.54 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.63 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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