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Chemical ID: 5926855
Chemical ID:
5926855
Name [?]:
N-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-(1-phenylethyl)cyclobutanecarboxamide
SMILES [?]:
CC(c1ccccc1)N(CCC(=O)Nc2nnc(s2)c3ccc(cc3)Cl)C(=O)C4CCC4
InChi [?]:
InChI=1/C24H25ClN4O2S/c1-16(17-6-3-2-4-7-17)29(23(31)19-8-5-9-19)15-14-21(30)26-24-28-27-22(32-24)18-10-12-20(25)13-11-18/h2-4,6-7,10-13,16,19H,5,8-9,14-15H2,1H3,(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,31,4,8,30,32,21,25,22,24,11,10,2,3,20,29,23,12,18,27,15,26,14,17,16,9,13,28,19/E:(3,4)(6,7)(8,9)(10,11)(12,13)/rA:32cCCCCCCCCNCCCONCNNCSCCCCCCClCOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;s9;d27;s27;s29;s30;s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25ClN4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7012 |
Area: | 711.557 |
Solvation: | -4.08768 |
Coulombic: | -43.4364 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.0 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.57 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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