Chemical ID: 5916716

CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccccc3C
Chemical ID:
5916716
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2-methyl-benzamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccccc3C
InChi [?]:
InChI=1/C29H36N2O4S/c1-5-6-16-31(29(33)25-12-8-7-10-22(25)2)21-28(32)30(20-24-11-9-18-36-24)17-15-23-13-14-26(34-3)27(19-23)35-4/h7-14,18-19H,5-6,15-17,20-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,21,19,2,3,33,32,25,34,24,31,13,14,11,4,10,26,17,22,6,35,12,23,30,15,16,7,28,9,5,8,29,20,18,27/rA:36nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCC/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;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H36N2O4S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.8699
Area:785.075
Solvation:-6.75695
Coulombic:-51.3962
Bond Count [?]
All:38
Single:28
Double:10
Rotors:15
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:508.673
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.87
LogP (Chemaxon):4.75

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Descriptor Annotations

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