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Chemical ID: 5926696
Chemical ID:
5926696
Name [?]:
3-methoxy-N-(1-phenylethyl)-N-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]benzamide
SMILES [?]:
CC(c1ccccc1)N(CCC(=O)Nc2nnc(s2)c3ccccc3)C(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C27H26N4O3S/c1-19(20-10-5-3-6-11-20)31(26(33)22-14-9-15-23(18-22)34-2)17-16-24(32)28-27-30-29-25(35-27)21-12-7-4-8-13-21/h3-15,18-19H,16-17H2,1-2H3,(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,35,6,23,5,7,22,24,30,4,8,21,25,29,31,11,10,33,2,3,20,28,32,12,18,26,15,14,17,16,9,13,27,34,19/E:(5,6)(7,8)(10,11)(12,13)/rA:35cCCCCCCCCNCCCONCNNCSCCCCCCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s9;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N4O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9681 |
Area: | 730.459 |
Solvation: | -5.29335 |
Coulombic: | -52.316 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.8 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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