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Chemical ID: 5983646
Chemical ID:
5983646
Name [?]:
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]furan-2-carboxamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)Cl)NC(=O)c3ccco3
InChi [?]:
InChI=1/C19H19ClN4O3S/c1-3-11(2)15(21-16(25)14-5-4-10-27-14)17(26)22-19-24-23-18(28-19)12-6-8-13(20)9-7-12/h4-11,15H,3H2,1-2H3,(H,21,25)(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,4,2,26,25,15,19,16,18,27,3,14,17,24,5,22,6,12,9,20,21,8,11,10,23,7,28,13/E:(6,7)(8,9)/rA:28cCCCCCCONCNNCSCCCCCCClNCOCCCCO/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.2173 |
Area: | 645.867 |
Solvation: | -3.92942 |
Coulombic: | -57.625 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.898 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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