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Chemical ID: 6001119
Chemical ID:
6001119
Name [?]:
N-allyl-4-tert-butyl-N-(thiazol-2-ylcarbamoylmethyl)benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N(CC=C)CC(=O)Nc2nccs2
InChi [?]:
InChI=1/C19H23N3O2S/c1-5-11-22(13-16(23)21-18-20-10-12-25-18)17(24)14-6-8-15(9-7-14)19(2,3)4/h5-10,12H,1,11,13H2,2-4H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:16,1,3,4,15,7,9,6,10,23,14,24,17,8,5,18,11,21,2,22,20,13,19,12,25/E:(2,3,4)(6,7)(8,9)/rA:25nCCCCCCCCCCCONCCCCCONCNCCS/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s13;s17;d18;s18;s20;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4591 |
Area: | 581.905 |
Solvation: | -4.08849 |
Coulombic: | -44.9983 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 357.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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