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Chemical ID: 6019656
Chemical ID:
6019656
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-cyclohexylamino-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CNC4CCCCC4
InChi [?]:
InChI=1/C22H28N2O3S/c1-16-9-10-28-21(16)14-24(22(25)12-23-18-5-3-2-4-6-18)13-17-7-8-19-20(11-17)27-15-26-19/h7-11,18,23H,2-6,12-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,11,12,3,4,15,21,9,7,17,2,10,23,13,14,6,19,22,8,20,18,16,5/E:(3,4)(5,6)/rA:28nCCCCSCCNCCCCCCCOCOCOCNCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7728 |
Area: | 606.102 |
Solvation: | -4.37977 |
Coulombic: | -43.0454 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.535 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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