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Chemical ID: 5926515
Chemical ID:
5926515
Name [?]:
N-benzyl-N-[2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N(CCC(=O)Nc2nnc(s2)c3ccc(cc3)OC)Cc4ccccc4
InChi [?]:
InChI=1/C30H32N4O3S/c1-30(2,3)24-14-10-23(11-15-24)28(36)34(20-21-8-6-5-7-9-21)19-18-26(35)31-29-33-32-27(38-29)22-12-16-25(37-4)17-13-22/h5-17H,18-20H2,1-4H3,(H,31,33,35)
InChi Info:
AuxInfo=1/1/N:1,3,4,31,36,35,37,34,38,7,9,25,29,6,10,26,28,15,14,32,33,24,8,5,27,16,22,11,19,2,18,21,20,13,17,12,30,23/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:38nCCCCCCCCCCCONCCCONCNNCSCCCCCCOCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s27;s30;s13;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N4O3S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7455 |
Area: | 808.92 |
Solvation: | -5.47749 |
Coulombic: | -52.3964 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 528.666 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.09 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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