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Chemical ID: 6319267
Chemical ID:
6319267
Name [?]:
3-methyl-N-[3-[(4-methyl-1-piperidyl)carbonyl]-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)Nc2c(c3c(s2)CC(CC3)C(C)(C)C)C(=O)N4CCC(CC4)C
InChi [?]:
InChI=1/C27H36N2O2S/c1-17-11-13-29(14-12-17)26(31)23-21-10-9-20(27(3,4)5)16-22(21)32-25(23)28-24(30)19-8-6-7-18(2)15-19/h6-8,15,17,20H,9-14,16H2,1-5H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:32,1,21,22,23,4,3,5,18,19,28,30,27,31,7,16,29,2,6,17,13,14,12,8,11,24,20,10,26,9,25,15/E:(3,4,5)(11,12)(13,14)/rA:32cCCCCCCCCONCCCCSCCCCCCCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s17;s20;s20;s20;s12;d24;s24;s26;s27;s28;s29;s26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H36N2O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5164 |
Area: | 684.829 |
Solvation: | -2.60436 |
Coulombic: | -41.4367 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 452.653 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.69 |
LogP (Chemaxon): | 6.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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