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Chemical ID: 5926888
Chemical ID:
5926888
Name [?]:
N-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-sec-butyl-4-tert-butyl-benzamide
SMILES [?]:
CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C26H31ClN4O2S/c1-6-17(2)31(24(33)19-7-11-20(12-8-19)26(3,4)5)16-15-22(32)28-25-30-29-23(34-25)18-9-13-21(27)14-10-18/h7-14,17H,6,15-16H2,1-5H3,(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,4,32,33,34,2,26,30,17,21,27,29,18,20,7,6,3,16,25,28,19,8,14,23,11,31,22,10,13,12,5,9,24,15/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:34cCCCCNCCCONCNNCSCCCCCCClCOCCCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s5;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31ClN4O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.3068 |
Area: | 768.337 |
Solvation: | -3.90161 |
Coulombic: | -45.2184 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 499.069 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.33 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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