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Chemical ID: 5915533
Chemical ID:
5915533
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-3-chloro-N-cyclohexyl-2,2-dimethyl-propanamide
SMILES [?]:
CC(C)(CCl)C(=O)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C3CCCCC3
InChi [?]:
InChI=1/C25H33ClN2O2S/c1-25(2,19-26)24(30)28(21-12-7-4-8-13-21)18-23(29)27(17-22-14-9-15-31-22)16-20-10-5-3-6-11-20/h3,5-6,9-11,14-15,21H,4,7-8,12-13,16-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,29,16,18,28,30,23,15,19,27,31,22,24,13,20,9,4,14,26,21,10,6,2,5,12,8,11,7,25/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:31nCCCCClCONCCONCCCCCCCCCCCCSCCCCCC/rB:s1;s2;s2;s4;s2;d6;s6;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;s21s24;s8;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33ClN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9831 |
Area: | 653.258 |
Solvation: | -3.34839 |
Coulombic: | -36.9831 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 461.06 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.57 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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