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Chemical ID: 5926898
Chemical ID:
5926898
Name [?]:
N-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-sec-butyl-cyclobutanecarboxamide
SMILES [?]:
CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)C3CCC3
InChi [?]:
InChI=1/C20H25ClN4O2S/c1-3-13(2)25(19(27)15-5-4-6-15)12-11-17(26)22-20-24-23-18(28-20)14-7-9-16(21)10-8-14/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,4,2,27,26,28,17,21,18,20,7,6,3,16,25,19,8,14,23,11,22,10,13,12,5,9,24,15/E:(5,6)(7,8)(9,10)/rA:28cCCCCNCCCONCNNCSCCCCCCClCOCCCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s5;d23;s23;s25;s26;s25s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25ClN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6649 |
Area: | 661.301 |
Solvation: | -3.86757 |
Coulombic: | -41.815 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 420.957 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.57 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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