Chemical ID: 6019656

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CNC4CCCCC4
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue