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Chemical ID: 3961400
Chemical ID:
3961400
Name [?]:
N-isobutyl-N-[5-(o-tolyl)-1,3,4-thiadiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
Cc1ccccc1c2nnc(s2)N(CC(C)C)C(=O)c3ccco3
InChi [?]:
InChI=1/C18H19N3O2S/c1-12(2)11-21(17(22)15-9-6-10-23-15)18-20-19-16(24-18)14-8-5-4-7-13(14)3/h4-10,12H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:16,17,1,4,5,22,3,6,21,23,14,15,2,7,20,8,18,11,9,10,13,19,24,12/E:(1,2)/rA:24nCCCCCCCCNNCSNCCCCCOCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;d10;s8s11;s11;s13;s14;s15;s15;s13;d18;s18;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2306 |
Area: | 527.889 |
Solvation: | -1.96661 |
Coulombic: | -33.746 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.54 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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