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Chemical ID: 5926719
Chemical ID:
5926719
Name [?]:
2-methoxy-N-[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-(1-phenylethyl)benzamide
SMILES [?]:
CC(c1ccccc1)N(CCC(=O)Nc2nnc(s2)c3cccc(c3)OC)C(=O)c4ccccc4OC
InChi [?]:
InChI=1/C28H28N4O4S/c1-19(20-10-5-4-6-11-20)32(27(34)23-14-7-8-15-24(23)36-3)17-16-25(33)29-28-31-30-26(37-28)21-12-9-13-22(18-21)35-2/h4-15,18-19H,16-17H2,1-3H3,(H,29,31,33)
InChi Info:
AuxInfo=1/1/N:1,27,37,6,5,7,32,33,22,4,8,21,23,31,34,11,10,25,2,3,20,24,30,35,12,18,28,15,14,17,16,9,13,29,26,36,19/E:(5,6)(10,11)/rA:37cCCCCCCCCNCCCONCNNCSCCCCCCOCCOCCCCCCOC/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;s24;s26;s9;d28;s28;s30;d31;s32;d33;d30s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N4O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8389 |
Area: | 762.791 |
Solvation: | -7.23085 |
Coulombic: | -58.0221 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 516.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.72 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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