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Chemical ID: 5914460
Chemical ID:
5914460
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-butyl-3-cyclopentyl-propanamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)CCC3CCCC3
InChi [?]:
InChI=1/C26H36N2O2S/c1-2-3-17-27(25(29)16-15-22-10-7-8-11-22)21-26(30)28(20-24-14-9-18-31-24)19-23-12-5-4-6-13-23/h4-6,9,12-14,18,22H,2-3,7-8,10-11,15-17,19-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,14,13,15,29,30,20,28,31,12,16,19,26,25,4,21,10,17,6,27,11,18,23,7,5,9,24,8,22/E:(5,6)(7,8)(10,11)(12,13)/rA:31nCCCCNCCONCCCCCCCCCCCCSCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;s26;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2167 |
Area: | 712.223 |
Solvation: | -3.58883 |
Coulombic: | -36.2787 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 440.642 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.69 |
LogP (Chemaxon): | 4.85 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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