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Chemical ID: 4370869
Chemical ID:
4370869
Name [?]:
2-methyl-N-[3-(1-piperidylcarbonyl)-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-benzamide
SMILES [?]:
Cc1ccccc1C(=O)Nc2c(c3c(s2)CC(CC3)C(C)(C)C)C(=O)N4CCCCC4
InChi [?]:
InChI=1/C26H34N2O2S/c1-17-10-6-7-11-19(17)23(29)27-24-22(25(30)28-14-8-5-9-15-28)20-13-12-18(26(2,3)4)16-21(20)31-24/h6-7,10-11,18H,5,8-9,12-16H2,1-4H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,21,22,23,29,4,5,28,30,3,6,18,19,27,31,16,2,17,7,13,14,12,8,11,24,20,10,26,9,25,15/E:(2,3,4)(8,9)(14,15)/rA:31cCCCCCCCCONCCCCSCCCCCCCCCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s17;s20;s20;s20;s12;d24;s24;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8194 |
Area: | 653.86 |
Solvation: | -2.52711 |
Coulombic: | -41.3047 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.626 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.18 |
LogP (Chemaxon): | 5.99 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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