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Chemical ID: 6022897
Chemical ID:
6022897
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-butanamide
SMILES [?]:
CCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(C)C
InChi [?]:
InChI=1/C22H28N2O4S/c1-4-6-21(25)24(16(2)3)14-22(26)23(13-18-7-5-10-29-18)12-17-8-9-19-20(11-17)28-15-27-19/h5,7-11,16H,4,6,12-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,2,24,3,23,13,14,25,17,11,21,7,19,27,12,22,15,16,4,8,10,6,5,9,20,18,26/E:(2,3)/rA:29nCCCCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;s3;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: | 10.637 |
Area: | 628.875 |
Solvation: | -5.08485 |
Coulombic: | -49.7888 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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