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Chemical ID: 5331596
Chemical ID:
5331596
Name [?]:
N-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]thiocarbamoyl]adamantane-1-carboxamide
SMILES [?]:
COc1ccc(cc1OC)c2csc(n2)NC(=S)NC(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C23H27N3O3S2/c1-28-18-4-3-16(8-19(18)29-2)17-12-31-22(24-17)26-21(30)25-20(27)23-9-13-5-14(10-23)7-15(6-13)11-23/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H2,24,25,26,27,30)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,25,28,30,7,27,23,31,12,26,24,29,6,11,3,8,20,17,14,22,15,19,16,21,2,9,18,13/E:(5,6,7)(9,10,11)(13,14,15)/rA:31nCOCCCCCCOCCCSCNNCSNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;d20;s20;s22;s23;s24;s25;s22s26;s26;s28;s24s29;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2824 |
Area: | 648.979 |
Solvation: | -5.94209 |
Coulombic: | -53.088 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.611 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.2 |
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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