Chemical ID: 6025150

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)c3cccc(c3)Br
Chemical ID:
6025150
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-bromo-N-isopropyl-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C25H27BrN2O2S/c1-18(2)28(25(30)21-10-7-11-22(26)14-21)17-24(29)27(15-20-8-5-4-6-9-20)16-23-19(3)12-13-31-23/h4-14,18H,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:21,22,1,13,12,14,27,11,15,26,28,3,4,30,9,7,18,20,2,10,25,29,6,16,23,31,8,19,17,24,5/E:(1,2)(5,6)(8,9)/rA:31nCCCCSCCNCCCCCCCCOCNCCCCOCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20;s19;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27BrN2O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.0632
Area:616.369
Solvation:-3.34598
Coulombic:-37.355
Bond Count [?]
All:33
Single:23
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:499.464
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.19
LogP (Chemaxon):5.34

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