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Chemical ID: 6022905
Chemical ID:
6022905
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-2-methyl-propanamide
SMILES [?]:
CC(C)C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(C)C
InChi [?]:
InChI=1/C22H28N2O4S/c1-15(2)22(26)24(16(3)4)13-21(25)23(12-18-6-5-9-29-18)11-17-7-8-19-20(10-17)28-14-27-19/h5-10,15-16H,11-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,28,29,24,23,13,14,25,17,11,21,7,19,2,27,12,22,15,16,8,4,10,6,9,5,20,18,26/E:(1,2)(3,4)/rA:29nCCCCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;s2;d4;s4;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s6;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4044 |
Area: | 616.181 |
Solvation: | -5.00008 |
Coulombic: | -50.1122 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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