Chemical ID: 6022925

CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cc(cc(c4)OC)OC
Chemical ID:
6022925
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-3,5-dimethoxy-benzamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cc(cc(c4)OC)OC
InChi [?]:
InChI=1/C27H30N2O6S/c1-18(2)29(27(31)20-11-21(32-3)13-22(12-20)33-4)16-26(30)28(15-23-6-5-9-36-23)14-19-7-8-24-25(10-19)35-17-34-24/h5-13,18H,14-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,34,36,22,21,11,12,23,15,32,28,30,9,19,5,17,2,10,27,31,29,20,13,14,6,25,8,4,7,26,33,35,18,16,24/E:(1,2)(3,4)(11,12)(21,22)(32,33)/rA:36nCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCOCOC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s29;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N2O6S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:9.73839
Area:684.445
Solvation:-7.37272
Coulombic:-64.8422
Bond Count [?]
All:39
Single:29
Double:10
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:510.603
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.84
LogP (Chemaxon):3.26

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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