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Chemical ID: 6022972
Chemical ID:
6022972
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclopropyl-acetamide
SMILES [?]:
CC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C4CC4
InChi [?]:
InChI=1/C20H22N2O4S/c1-14(23)22(16-5-6-16)12-20(24)21(11-17-3-2-8-27-17)10-15-4-7-18-19(9-15)26-13-25-18/h2-4,7-9,16H,5-6,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,11,26,27,12,23,15,9,19,5,17,2,10,25,20,13,14,6,8,4,3,7,18,16,24/E:(5,6)/rA:27nCCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;d2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11987 |
Area: | 572.249 |
Solvation: | -5.18634 |
Coulombic: | -48.5308 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.95 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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