Chemical ID: 5331596

COc1ccc(cc1OC)c2csc(n2)NC(=S)NC(=O)C34CC5CC(C3)CC(C5)C4
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

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Experimental Annotations

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Descriptor Annotations

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