Chemical ID: 5920802

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCOC)C(=O)C
Chemical ID:
5920802
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methoxyethyl)acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCOC)C(=O)C
InChi [?]:
InChI=1/C21H26N2O5S/c1-15-6-9-29-20(15)12-23(21(25)13-22(16(2)24)7-8-26-3)11-17-4-5-18-19(10-17)28-14-27-18/h4-6,9-10H,7-8,11-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,26,11,12,3,23,24,4,15,9,7,21,17,2,27,10,13,14,6,19,22,8,28,20,25,18,16,5/rA:29nCCCCSCCNCCCCCCCOCOCOCNCCOCCOC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s22;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2O5S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:7.39557
Area:611.69
Solvation:-7.89668
Coulombic:-53.478
Bond Count [?]
All:31
Single:24
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:418.508
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:1.36
LogP (Chemaxon):1.59

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Descriptor Annotations

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