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Chemical ID: 7062165
Chemical ID:
7062165
Name [?]:
2-(2-chloro-2-cyano-ethyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)-benzamide
SMILES [?]:
CCCc1nnc(s1)NC(=O)c2ccccc2CC(C#N)Cl
InChi [?]:
InChI=1/C15H15ClN4OS/c1-2-5-13-19-20-15(22-13)18-14(21)12-7-4-3-6-10(12)8-11(16)9-17/h3-4,6-7,11H,2,5,8H2,1H3,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,3,16,13,18,20,17,19,12,4,10,7,22,21,9,5,6,11,8/rA:22cCCCCNNCSNCOCCCCCCCCCNCl/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s18;s19;t20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15ClN4OS |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6598 |
Area: | 545.361 |
Solvation: | -2.97421 |
Coulombic: | -29.9712 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.825 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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