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Chemical ID: 5926710
Chemical ID:
5926710
Name [?]:
2-fluoro-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)c4ccccc4F
InChi [?]:
InChI=1/C27H25FN4O3S/c1-18(19-9-4-3-5-10-19)32(26(34)22-13-6-7-14-23(22)28)16-15-24(33)29-27-31-30-25(36-27)20-11-8-12-21(17-20)35-2/h3-14,17-18H,15-16H2,1-2H3,(H,29,31,33)
InChi Info:
AuxInfo=1/1/N:1,27,6,5,7,32,33,22,4,8,21,23,31,34,11,10,25,2,3,20,24,30,35,12,18,28,15,36,14,17,16,9,13,29,26,19/E:(4,5)(9,10)/rA:36cCCCCCCCCNCCCONCNNCSCCCCCCOCCOCCCCCCF/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25FN4O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7441 |
Area: | 733.975 |
Solvation: | -6.60524 |
Coulombic: | -54.66 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 504.577 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.96 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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