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Chemical ID: 5804051
Chemical ID:
5804051
Name [?]:
N-[8-(4-benzylpiperazin-1-yl)carbonyl-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl]-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)N4CCN(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C27H29N3O2S/c1-19-10-12-21(13-11-19)25(31)28-26-24(22-8-5-9-23(22)33-26)27(32)30-16-14-29(15-17-30)18-20-6-3-2-4-7-20/h2-4,6-7,10-13H,5,8-9,14-18H2,1H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,31,30,32,17,29,33,18,16,3,7,4,6,23,25,22,26,27,2,28,5,13,14,12,8,11,19,10,24,21,9,20,15/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:33nCCCCCCCCONCCCCSCCCCONCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s13s17;s12;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29N3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8094 |
Area: | 696.978 |
Solvation: | -3.6151 |
Coulombic: | -45.6121 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.604 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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