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Chemical ID: 7041540
Chemical ID:
7041540
Name [?]:
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1cc2c(c(oc2cc1C)C(=O)Nc3nnc(s3)C(C)C)C
InChi [?]:
InChI=1/C17H19N3O2S/c1-8(2)16-19-20-17(23-16)18-15(21)14-11(5)12-6-9(3)10(4)7-13(12)22-14/h6-8H,1-5H3,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:21,22,1,11,23,3,9,20,2,10,5,4,8,6,12,18,15,14,17,16,13,7,19/E:(1,2)/rA:23nCCCCCCOCCCCCONCNNCSCCCC/rB:s1;s2;d3;s4;d5;s6;s4s7;d8;d2s9;s10;s6;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O2S |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2163 |
Area: | 542.954 |
Solvation: | -2.35757 |
Coulombic: | -35.5097 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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