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Chemical ID: 3988588
Chemical ID:
3988588
Name [?]:
N-(1-adamantyl)-2-(1-aminobutyl)thiazole-4-carboxamide
SMILES [?]:
CCCC(c1nc(cs1)C(=O)NC23CC4CC(C2)CC(C4)C3)N
InChi [?]:
InChI=1/C18H27N3OS/c1-2-3-14(19)17-20-15(10-23-17)16(22)21-18-7-11-4-12(8-18)6-13(5-11)9-18/h10-14H,2-9,19H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,3,16,19,21,18,14,22,8,17,15,20,4,7,10,5,13,23,6,12,11,9/E:(4,5,6)(7,8,9)(11,12,13)/rA:23cCCCCCNCCSCONCCCCCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s7;d10;s10;s12;s13;s14;s15;s16;s13s17;s17;s19;s15s20;s13s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H27N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8413 |
Area: | 527.545 |
Solvation: | -1.34736 |
Coulombic: | -42.5361 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.493 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.41 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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