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Chemical ID: 6434840
Chemical ID:
6434840
Name [?]:
N-(5-hexyl-1,3,4-thiadiazol-2-yl)-4-methyl-benzamide
SMILES [?]:
CCCCCCc1nnc(s1)NC(=O)c2ccc(cc2)C
InChi [?]:
InChI=1/C16H21N3OS/c1-3-4-5-6-7-14-18-19-16(21-14)17-15(20)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3,(H,17,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,2,3,4,5,6,17,19,16,20,18,15,7,13,10,12,8,9,14,11/E:(8,9)(10,11)/rA:21nCCCCCCCNNCSNCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s7s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2323 |
Area: | 550.295 |
Solvation: | -2.52505 |
Coulombic: | -27.4134 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.47 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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