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Chemical ID: 6216610
Chemical ID:
6216610
Name [?]:
4-tert-butyl-N-[3-[2-(4-tert-butylbenzoyl)aminothiazol-4-yl]phenyl]-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)c3csc(n3)NC(=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C31H33N3O2S/c1-30(2,3)23-14-10-20(11-15-23)27(35)32-25-9-7-8-22(18-25)26-19-37-29(33-26)34-28(36)21-12-16-24(17-13-21)31(4,5)6/h7-19H,1-6H3,(H,32,35)(H,33,34,36)
InChi Info:
AuxInfo=1/1/N:1,3,4,35,36,37,16,17,15,7,9,29,33,6,10,30,32,19,21,8,28,18,5,31,14,20,11,26,23,2,34,13,24,25,12,27,22/E:(1,2,3)(4,5,6)(10,11)(12,13)(14,15)(16,17)/rA:37nCCCCCCCCCCCONCCCCCCCCSCNNCOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s21;s22;s20d23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33N3O2S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.3853 |
Area: | 796.603 |
Solvation: | -3.52979 |
Coulombic: | -52.8467 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.679 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 8.43 |
LogP (Chemaxon): | 8.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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