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Chemical ID: 6022951
Chemical ID:
6022951
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(dimethylcarbamoyl-isopropyl-amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)N(C)C
InChi [?]:
InChI=1/C21H27N3O4S/c1-15(2)24(21(26)22(3)4)13-20(25)23(12-17-6-5-9-29-17)11-16-7-8-18-19(10-16)28-14-27-18/h5-10,15H,11-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,28,29,22,21,11,12,23,15,9,19,5,17,2,10,20,13,14,6,25,27,8,4,7,26,18,16,24/E:(1,2)(3,4)/rA:29nCCCNCCONCCCCCCCOCOCCCCCSCONCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3555 |
Area: | 601.068 |
Solvation: | -4.67119 |
Coulombic: | -59.5056 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.523 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.07 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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