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Chemical ID: 3961638
Chemical ID:
3961638
Name [?]:
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-isopropyl-pentanamide
SMILES [?]:
CCCCC(=O)N(c1nnc(s1)c2ccc(cc2)Cl)C(C)C
InChi [?]:
InChI=1/C16H20ClN3OS/c1-4-5-6-14(21)20(11(2)3)16-19-18-15(22-16)12-7-9-13(17)10-8-12/h7-11H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,22,2,3,4,14,18,15,17,20,13,16,5,11,8,19,10,9,7,6,12/E:(2,3)(7,8)(9,10)/rA:22nCCCCCONCNNCSCCCCCCClCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s16;s7;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20ClN3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0046 |
Area: | 557.555 |
Solvation: | -1.93423 |
Coulombic: | -23.5716 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 337.868 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.5 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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