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Chemical ID: 5926974
Chemical ID:
5926974
Name [?]:
N-butyl-N-[2-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]cyclopentanecarboxamide
SMILES [?]:
CCCCN(CCC(=O)Nc1nnc(s1)c2ccc(cc2)C)C(=O)C3CCCC3
InChi [?]:
InChI=1/C22H30N4O2S/c1-3-4-14-26(21(28)18-7-5-6-8-18)15-13-19(27)23-22-25-24-20(29-22)17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3,(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,22,2,3,27,28,26,29,18,20,17,21,7,4,6,19,16,25,8,14,23,11,10,13,12,5,9,24,15/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCNCCCONCNNCSCCCCCCCCOCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s5;d23;s23;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4149 |
Area: | 688.732 |
Solvation: | -3.80338 |
Coulombic: | -42.0967 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.565 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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