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Chemical ID: 6010496
Chemical ID:
6010496
Name [?]:
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-4-(trifluoromethyl)benzamide
SMILES [?]:
CC(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C20H17F3N4O3S/c1-11(24-17(29)12-6-8-14(9-7-12)20(21,22)23)16(28)25-19-27-26-18(31-19)13-4-3-5-15(10-13)30-2/h3-11H,1-2H3,(H,24,29)(H,25,27,28)
InChi Info:
AuxInfo=1/1/N:1,18,13,12,14,23,27,24,26,16,2,22,11,25,15,3,20,9,6,28,29,30,31,19,5,8,7,4,21,17,10/E:(6,7)(8,9)(21,22,23)/rA:31cCCCONCNNCSCCCCCCOCNCOCCCCCCCFFF/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s2;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F3N4O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8088 |
Area: | 660.944 |
Solvation: | -5.71481 |
Coulombic: | -73.674 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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