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Chemical ID: 5920857
Chemical ID:
5920857
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCCOC)C(=O)C
InChi [?]:
InChI=1/C22H28N2O5S/c1-16-7-10-30-21(16)13-24(12-18-5-6-19-20(11-18)29-15-28-19)22(26)14-23(17(2)25)8-4-9-27-3/h5-7,10-11H,4,8-9,12-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,27,24,11,12,3,23,25,4,15,9,7,21,17,2,28,10,13,14,6,19,22,8,29,20,26,18,16,5/rA:30nCCCCSCCNCCCCCCCOCOCOCNCCCOCCOC/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;s26;s22;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30993 |
Area: | 659.647 |
Solvation: | -7.18125 |
Coulombic: | -55.4524 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 432.534 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.72 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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