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Chemical ID: 6022864
Chemical ID:
6022864
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isobutyl-acetamide
SMILES [?]:
CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C
InChi [?]:
InChI=1/C21H26N2O4S/c1-15(2)10-22(16(3)24)13-21(25)23(12-18-5-4-8-28-18)11-17-6-7-19-20(9-17)27-14-26-19/h4-9,15H,10-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,28,23,22,12,13,24,16,4,10,20,6,18,2,26,11,21,14,15,7,5,9,27,8,19,17,25/E:(1,2)/rA:28nCCCCNCCONCCCCCCCOCOCCCCCSCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.78277 |
Area: | 601.219 |
Solvation: | -5.2477 |
Coulombic: | -49.1225 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.48 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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