Chemical ID: 6023120

CC(=O)N(CCCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3
Chemical ID:
6023120
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(3-methoxypropyl)acetamide
SMILES [?]:
CC(=O)N(CCCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3
InChi [?]:
InChI=1/C21H26N2O5S/c1-16(24)22(8-4-9-26-2)14-21(25)23(13-18-5-3-10-29-18)12-17-6-7-19-20(11-17)28-15-27-19/h3,5-7,10-11H,4,8-9,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,27,6,26,16,17,5,7,28,20,14,24,10,22,2,15,25,18,19,11,4,13,3,12,8,23,21,29/rA:29nCCONCCCOCCCONCCCCCCCOCOCCCCCS/rB:s1;d2;s2;s4;s5;s6;s7;s8;s4;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s13;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2O5S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.17717
Area:649.337
Solvation:-7.05624
Coulombic:-55.8233
Bond Count [?]
All:31
Single:24
Double:7
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:418.508
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:1.57
LogP (Chemaxon):1.17

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Descriptor Annotations

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