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Chemical ID: 6025321
Chemical ID:
6025321
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-propyl-cyclohexanecarboxamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)C3CCCCC3
InChi [?]:
InChI=1/C25H34N2O2S/c1-3-15-26(25(29)22-12-8-5-9-13-22)19-24(28)27(17-21-10-6-4-7-11-21)18-23-20(2)14-16-30-23/h4,6-7,10-11,14,16,22H,3,5,8-9,12-13,15,17-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,13,28,12,14,27,29,11,15,26,30,19,3,20,9,16,5,18,10,25,17,6,23,4,8,7,24,21/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCCNCCONCCCCCCCCCCCCSCCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s18;s4;d23;s23;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0 |
Area: | 624.757 |
Solvation: | -3.61894 |
Coulombic: | -35.6298 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.616 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.49 |
LogP (Chemaxon): | 4.75 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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