Chemical ID: 5916699

CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccc(cc3)OC
Chemical ID:
5916699
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-4-methoxy-benzamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C29H36N2O5S/c1-5-6-16-31(29(33)23-10-12-24(34-2)13-11-23)21-28(32)30(20-25-8-7-18-37-25)17-15-22-9-14-26(35-3)27(19-22)36-4/h7-14,18-19H,5-6,15-17,20-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,37,21,19,2,3,25,24,13,31,35,32,34,14,11,4,10,26,17,22,6,12,30,33,23,15,16,7,28,9,5,8,29,36,20,18,27/E:(10,11)(12,13)/rA:37nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H36N2O5S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:11.6207
Area:795.985
Solvation:-8.27888
Coulombic:-57.0881
Bond Count [?]
All:39
Single:29
Double:10
Rotors:16
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:524.673
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.35
LogP (Chemaxon):4.03

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