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Chemical ID: 4485494
Chemical ID:
4485494
Name [?]:
N-benzothiazol-2-yl-3,5-dimethyl-adamantane-1-carboxamide
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)C(=O)Nc4nc5ccccc5s4)C
InChi [?]:
InChI=1/C20H24N2OS/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)16(23)22-17-21-14-5-3-4-6-15(14)24-17/h3-6,13H,7-12H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,19,20,18,21,3,5,10,7,11,8,4,17,22,12,15,2,6,9,16,14,13,23/E:(1,2)(7,8)(11,12)(18,19)/rA:24cCCCCCCCCCCCCONCNCCCCCCSC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N2OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5677 |
Area: | 511.582 |
Solvation: | -2.2218 |
Coulombic: | -28.469 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 340.483 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.36 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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