Chemical ID: 6022864

CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C
Chemical ID:
6022864
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isobutyl-acetamide
SMILES [?]:
CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C
InChi [?]:
InChI=1/C21H26N2O4S/c1-15(2)10-22(16(3)24)13-21(25)23(12-18-5-4-8-28-18)11-17-6-7-19-20(9-17)27-14-26-19/h4-9,15H,10-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,28,23,22,12,13,24,16,4,10,20,6,18,2,26,11,21,14,15,7,5,9,27,8,19,17,25/E:(1,2)/rA:28nCCCCNCCONCCCCCCCOCOCCCCCSCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.78277
Area:601.219
Solvation:-5.2477
Coulombic:-49.1225
Bond Count [?]
All:30
Single:23
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:402.508
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.48
LogP (Chemaxon):2.5

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Descriptor Annotations

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