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Chemical ID: 5915555
Chemical ID:
5915555
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclohexyl-3-methyl-butanamide
SMILES [?]:
CC(C)CC(=O)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C3CCCCC3
InChi [?]:
InChI=1/C25H34N2O2S/c1-20(2)16-24(28)27(22-12-7-4-8-13-22)19-25(29)26(18-23-14-9-15-30-23)17-21-10-5-3-6-11-21/h3,5-6,9-11,14-15,20,22H,4,7-8,12-13,16-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,28,15,17,27,29,22,14,18,26,30,21,23,4,12,19,8,2,13,25,20,5,9,11,7,6,10,24/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:30nCCCCCONCCONCCCCCCCCCCCCSCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s7;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6057 |
Area: | 640.743 |
Solvation: | -3.41293 |
Coulombic: | -35.6722 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.616 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.54 |
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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