Chemical ID: 6025061

Cc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)N(Cc2ccccc2)Cc3c(ccs3)C
Chemical ID:
6025061
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)N(Cc2ccccc2)Cc3c(ccs3)C
InChi [?]:
InChI=1/C27H32N2O2S/c1-20(2)16-29(27(31)24-12-10-21(3)11-13-24)19-26(30)28(17-23-8-6-5-7-9-23)18-25-22(4)14-15-32-25/h5-15,20H,16-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:13,14,1,32,23,22,24,21,25,3,7,4,6,29,30,11,19,26,15,12,2,28,20,5,27,16,8,18,10,17,9,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:32nCCCCCCCCONCCCCCCONCCCCCCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s10;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s18;s26;d27;s28;d29;s27s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H32N2O2S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.4544
Area:636.684
Solvation:-3.46268
Coulombic:-37.9442
Bond Count [?]
All:34
Single:24
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:448.621
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.02
LogP (Chemaxon):5.48

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