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Chemical ID: 6025157
Chemical ID:
6025157
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C26H28N2O4S/c1-18(2)28(26(30)21-9-10-22-23(13-21)32-17-31-22)16-25(29)27(14-20-7-5-4-6-8-20)15-24-19(3)11-12-33-24/h4-13,18H,14-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:21,22,1,13,12,14,11,15,26,27,3,4,30,9,7,18,32,20,2,10,25,28,29,6,16,23,8,19,17,24,33,31,5/E:(1,2)(5,6)(7,8)/rA:33nCCCCSCCNCCCCCCCCOCNCCCCOCCCCCCOCO/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20;s19;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5061 |
Area: | 616.869 |
Solvation: | -4.9156 |
Coulombic: | -52.029 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.578 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.24 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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