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Chemical ID: 5921323
Chemical ID:
5921323
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(3-methoxypropyl-(tert-butylcarbamoyl)amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCCOC)C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C25H35N3O5S/c1-18-9-12-34-22(18)15-28(14-19-7-8-20-21(13-19)33-17-32-20)23(29)16-27(10-6-11-31-5)24(30)26-25(2,3)4/h7-9,12-13H,6,10-11,14-17H2,1-5H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,32,33,34,27,24,11,12,3,23,25,4,15,9,7,21,17,2,10,13,14,6,19,28,31,30,22,8,20,29,26,18,16,5/E:(2,3,4)/rA:34nCCCCSCCNCCCCCCCOCOCOCNCCCOCCONCCCC/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;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H35N3O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3823 |
Area: | 722.181 |
Solvation: | -6.67218 |
Coulombic: | -71.1782 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 489.629 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.66 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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