Chemical ID: 6025031

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC=C)C(=O)c3ccc4c(c3)OCO4
Chemical ID:
6025031
Name [?]:
N-allyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC=C)C(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C26H25FN2O4S/c1-3-11-28(26(31)20-6-9-22-23(13-20)33-17-32-22)16-25(30)29(15-24-18(2)10-12-34-24)14-19-4-7-21(27)8-5-19/h3-10,12-13H,1,11,14-17H2,2H3
InChi Info:
AuxInfo=1/0/N:23,1,22,11,15,27,12,14,28,3,21,4,31,9,7,19,33,2,10,26,13,29,30,6,17,24,16,20,8,18,25,34,32,5/E:(4,5)(7,8)/rA:34nCCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCOCO/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;d22;s20;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25FN2O4S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:11.0081
Area:681.539
Solvation:-6.03036
Coulombic:-56.5935
Bond Count [?]
All:37
Single:26
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:480.552
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.04
LogP (Chemaxon):4.36

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